<< >> Up

Appendix D: SCREENS 1 - 155

For a discussion of SCREEN's, see Section 3.4.

N    Nth bit screen set (= .TRUE.) if:                             %D/B[1]
1    [Group1A] element present (Li,Na,K,Rb,Cs,Fr)                   4%
2    [Group2A] element present (Be,Mg,Ca,Sr,Ba,Ra)                  1%
3    [Group3B] element present (Sc,Y,La,Ac)                         0%
4    [Group4B] element present (Ti,Zr,Hf)                           2%
5    [Group5B] element present (V,Nb,Ta)                            1%
6    [Group6B] element present (Cr,Mo,W)                            7%
7    [Group7B] element present (Mn,Tc,Re)                           3%
8    [Group8X] element present (Fe,Ru,Os)                           9%
9    [Group8Y] element present (Co,Rh,Ir)                           6%
10   [Group8Z] element present (Ni,Pd,Pt)                           7%
11   [Group1B] element present (Cu,Ag,Au)                           7%
12   [Group2B] element present (Zn,Cd,Hg)                           3%
13   [Group3A] element present (B,Al,Ga,In,Tl)                      7%
14   [Group4A] element present (Si,Ge,Sn,Pb)                        6%
15   [Group5A] element present (N,P,As,Sb,Bi)                      70%
16   [Group6A] element present (O,S,Se,Te,Po)                      81%
17   [Group7A] element present (F,Cl,Br,I,At)                      36%
18   [Group8A] element present (He,Ne,Ar,Kr,Xe,Rn)                  0%
19   [GroupLn] lanthanide element (La-Lu) present                   1%
20   [GroupAn] actinide element (Ac-Lw) present                     0%
21   [GroupTr] transition metal(Groups1R+2R+3R+Ac)present          46%
22   [Group1R] 1st-row transition element (Sc-Zn) present          24%
23   [Group2R] 2nd-row transition element (Y-Cd) present           13%
24   [Group3R] 3rd-row transition element (La-Hg) present          11%
25   [Group1M] element present (Groups 1A+2A)                       5%
26   [Group2M] metal present(Al,Ga,In,Tl,Ge,Sn,Pb,Sb,Bi,Po)         5%
27   [Group3M] element present (Groups 1M+2M)                      10%
28   [Group4M] element present (Groups 1M+2M+Ln+An+Tr)             56%
29   [Group8B] element present (Groups 8x+8y+8z)                   23%
30   [GroupHD] hydrogen or deuterium present                       99%
31   [GroupHH] hydrogen present                                    99%
32   Entry is error-free at 0.02A level                            97%
33   Entry is error-free at 0.05A level                            98%
34   Entry contains one or more uncorrected errors                  1%
35   Entry contains no disorder                                    84%
36   Entry contains suppressed atoms                                9%
37   Entry contains valence errors                                 10%
38   Entry contains short bonds                                     0%
39   Entry has bond discrepancies 0.02-0.05A                        1%
40   Entry has bond discrepancies >0.05A                            0%
41   Valency checks have been over-ridden                          12%
42   All checks over-ridden (entry contains errors)                 1%
43   At least one problem referred to authors                       0%
44   Entry has information received directly from authors           1%
45   Sum formula uncertain (entry probably polymeric)               3%
46   Bond lengths corrected for thermal motion present              0%
47   Paper contains powder diffraction data                         1%
48   The absolute configuration is reported                         1%
49   The entry was studied using neutron diffraction                0%
50   Entry is non-room temperature study                           14%
51   "form" or "polymorph" occurs in qualifier text                 3%
52   "drug" "agent" or "activity" in qualifier text                 3%
53   Chemical connectivity is polymeric                             3%
54   Crystal connectivity is polymeric                              2%
55   Charged residues are present                                  23%
56   Atomic coords have esd's (mostly post-1983 entries)           63%
57   Entry is an "Organic" compound                                46%
58   Chiral atom of any type present, up to 4 ligands               0%
59   Chiral C present                                               0%
60   Chiral N present                                               0%
61   Chiral atom present, not C or N, present                       0%
62   Prochiral centre present for any atom type                     0%
63   Preliminary study(Qualitative structure or cell data only)     5%
64   Preliminary study (cell data only)                             4%
65   Preliminary study (Qualitative structure only)                 0%
66   Structure has been fully solved                               94%
67   Peptide sequence present                                       0%
68   Oligonucleotide sequence present                               0%
69   3D screens present                                            84%
70   Torsion angle problem, one valence angle > 170                 0%
71   Torsion angle problem, both valence angles > 170               0%
72   Entry was last processed by BUILDER                           14%
73   Average sigma(C-C) not recorded in CSD                        25%
74   Average sigma(C-C) 0.001-0.005A                               17%
75   Average sigma(C-C) 0.006-0.010A                               25%
76   Average sigma(C-C) 0.011-0.030A                               25%
77   Average sigma(C-C) >0.031A                                     5%
78   Intensity measurement method not recorded in CSD               9%
79   Intensity data measured photographically/visually              2%
80   Intensity data measured with a densitometer                    0%
81   Intensity data measured with a diffractometer                 87%
82   Chem/cryst connectivity matching not attempted so far          0%
83   Chem/cryst connectivity records not matched                    2%
84   Chem/cryst connectivities partially matched                    7%
85   Chem/cryst connectivities perfectly matched                   74%
86   Chem/cryst matching impossible                                14%
87   R-factor .LE. 0.120                                           90%
88   R-factor .LE. 0.100                                           87%
89   R-factor .LE. 0.075                                           77%
90   R-factor .LE. 0.050                                           47%
91   R-factor .LE. 0.030                                            8%
92   R-factor not recorded                                          7%
93   spare                                                          0%
94   Space group is completely defined                             97%
95   Space group partially defined (aspect symbol only)             0%
96   Space group is not known                                       1%
97   Space group is centrosymmetric                                73%
98   Space group is non-centrosymmetric                            24%
99   Space group origin is centre-of-symmetry                      66%
100  Space group origin is not centre-of-symmetry                  21%
101  Space group is a Sohncke group                                18%
102  Crystal system is unknown                                      0%
103  Crystal system is anorthic (triclinic)                        20%
104  Crystal system is monoclinic                                  52%
105  Crystal system is orthorhombic                                21%
106  Crystal system is tetragonal                                   2%
107  Crystal system is hexagonal                                    1%
108  Crystal system is cubic                                        0%
109  Crystal system is rhombohedral                                 1%
110  Lattice is unknown                                             1%
111  Lattice is Primitive                                          84%
112  Lattice is A-centred                                           0%
113  Lattice is B-centred                                           0%
114  Lattice is C-centred                                           9%
115  Lattice is F-centred                                           0%
116  Lattice is I-centred                                           1%
117  Lattice is Rhombohedral                                        1%
118  Unique axis = a (monoclinic only)                              0%
119  Unique axis = b (monoclinic only)                             51%
120  Unique axis = c (monoclinic only)                              1%
121  Authors'& reduced-cell Bravais lattices inconsistent           0%
122  Category 4 Entry. PDB bibliography and sequence data present   0%
123  Diagram generated by BUILDER                                   0%
124  Entry was last processed by PREQUEST                          10%
125  Author's atom label field present                              0%
126  Abstracted formula field present                             100%
127  Compound name field present                                   99%
128  Compound name qualifier field present                         25%
129  Compound name synonym field present                            5%
130  Author's names field present                                 100%
131  Connectivity remarks field present                             4%
132  Remarks field present                                         25%
133  Disorder remarks field present                                15%
134  Error remarks field present                                    7%
135  Properties remarks field present                              65%
136  Conn field 1 (spare) present                                   0%
137  Connectivity residue information field present                97%
138  spare                                                          0%
139  Connectivity bond properties field present                    97%
140  Connectivity atom properties field present                    97%
141  Protein Data Bank (PDB) Sequence data present                  0%
142  spare                                                          0%
143  spare                                                          0%
144  spare                                                          0%
145  spare                                                          0%
146  Diagram field present in TEXTCONN                             96%
147  Compound name index key field present                          0%
148  Sum formula field present                                     99%
149  Author's published bond lengths present                        0%
150  Symmetry operators field present                              85%
151  Atom radii field present                                      85%
152  Crystal connectivity field present                            84%
153  Atom coordinates field present                                85%
154  Symmetry atoms field present                                  23%
155  Connectivity matching field present                           82%
[1] Note that different release files will have slightly different %D/B (percentage database) statistics) and that user-created ASER files may have very different statistics. Run the following job to print statistics for any file: "STATistics//PRINt 1//T1 *ADATe .GT. 0//QUESTion T1".


<< >> Up