# Summary of conformationally-restricting constraints and structure quality factors

Analyses performed for user defined residues.

Summary of conformationally-restricting experimental constraints a
NOE-based distance constraints:
Total | 1362
intra-residue [i = j] | 260
sequential [| i - j | = 1] | 478
medium range [1 < | i - j | < 5] | 144
long range [| i - j | ≥ 5] | 480
NOE constraints per restrained residue b | 9.1
Dihedral-angle constraints: | 656
Total number of restricting constraints b | 2018
Total number of restricting constraints per restrained residue b | 13.5
Restricting long-range constraints per restrained residue b | 3.2
Total structures computed | currently unknown
Number of structures used | 20
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 10.35
0.2 - 0.5 Å | 17.45
> 0.5 Å | 41.4
RMS of distance violation / constraint | 0.49 Å
Maximum distance violation d | 9.11 Å
Dihedral angle violations / structure
1 - 10 ° | 17.95
> 10 ° | 20.9
RMS of dihedral angle violation / constraint | 7.32 °
Maximum dihedral angle violation d | 111.50 °
RPF scores
Recall | Precision | F-measure | DP-score
0.893 | 0.943 | 0.917 | 0.62
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 5.6 Å | 3.3 Å | 3.4 Å
All heavy atoms | 6.2 Å | 3.7 Å | 3.7 Å
Structure Quality Factors - overall statistics
| Mean score | SD | Z-score g
Procheck G-factor e (phi / psi only) | -0.33 | N/A | -0.98
Procheck G-factor e (all dihedral angles) | -0.05 | N/A | -0.30
Verify3D | 0.28 | 0.0368 | -2.89
ProsaII (-ve) | 0.14 | 0.0880 | -2.11
MolProbity clashscore | 5.78 | 1.5761 | 0.53
General linear model RMSD prediction | 2.65
Ramachandran Plot Summary from Procheck f
Most favoured regions | 90.3%
Additionally allowed regions | 7.7%
Generously allowed regions | 2.0%
Disallowed regions | 0.0%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 96.3%
Allowed regions | 2.4%
Disallowed regions | 1.3%

a Analysed for residues 1 to 155
b There are 149 residues with conformationally restricting constraints
c Calculated for all constraints for the given residues, using sum over r^-6
d Largest constraint violation among all the reported structures
e Residues with sum of phi and psi order parameters > 1.8
Ordered residue ranges: 4A-23A,65A-70A,73A-78A,90A-97A,102A-109A,116A-124A,135A-146A
f Residues selected based on: User defined residues
Selected residue ranges: 4A-23A,63A-70A,73A-78A,90A-97A,100A-112A,116A-124A,135A-146A
g With respect to mean and standard deviation for for a set of 252 X-ray structures < 500 residues, of resolution <= 1.80 Å, R-factor <= 0.25 and R-free <= 0.28; a positive value indicates a 'better' score
Generated using PSVS 1.4