# 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 | 2542
intra-residue [i = j] | 485
sequential [| i - j | = 1] | 722
medium range [1 < | i - j | < 5] | 314
long range [| i - j | ≥ 5] | 1021
NOE constraints per restrained residue b | 23.8
Hydrogen bond constraints:
Total | 56
long range [| i - j | ≥ 5] | 41
Dihedral-angle constraints: | 94
Total number of restricting constraints b | 2692
Total number of restricting constraints per restrained residue b | 25.2
Restricting long-range constraints per restrained residue b | 9.9
Total structures computed | currently unknown
Number of structures used | 20
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 15.3
0.2 - 0.5 Å | 39.8
> 0.5 Å | 113.15
RMS of distance violation / constraint | 0.57 Å
Maximum distance violation d | 7.86 Å
Dihedral angle violations / structure
1 - 10 ° | 6.9
> 10 ° | 4
RMS of dihedral angle violation / constraint | 3.78 °
Maximum dihedral angle violation d | 36.00 °
RPF scores
Recall | Precision | F-measure | DP-score
0.958 | 0.957 | 0.958 | 0.872
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 7.0 Å | 0.6 Å | 0.6 Å
All heavy atoms | 7.7 Å | 1.0 Å | 1.0 Å
Structure Quality Factors - overall statistics
| Mean score | SD | Z-score g
Procheck G-factor e (phi / psi only) | -0.43 | N/A | -1.38
Procheck G-factor e (all dihedral angles) | 0.02 | N/A | 0.12
Verify3D | 0.34 | 0.0264 | -1.93
ProsaII (-ve) | 0.52 | 0.0523 | -0.54
MolProbity clashscore | 3.95 | 1.1559 | 0.85
General linear model RMSD prediction | 1.45
Ramachandran Plot Summary from Procheck f
Most favoured regions | 86.8%
Additionally allowed regions | 13.1%
Generously allowed regions | 0.1%
Disallowed regions | 0.0%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 97%
Allowed regions | 2.8%
Disallowed regions | 0.1%

a Analysed for residues 1 to 114
b There are 107 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: 7A-37A,42A-48A,51A-92A
f Residues selected based on: User defined residues
Selected residue ranges: 7A-36A,41A-48A,51A-91A
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