# 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 | 2.3
0.2 - 0.5 Å | 1.15
> 0.5 Å | 0
RMS of distance violation / constraint | 0.01 Å
Maximum distance violation d | 0.39 Å
Dihedral angle violations / structure
1 - 10 ° | 1.3
> 10 ° | 0.35
RMS of dihedral angle violation / constraint | 1.00 °
Maximum dihedral angle violation d | 15.10 °
RPF scores
Recall | Precision | F-measure | DP-score
0.979 | 0.956 | 0.967 | 0.905
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 6.9 Å | 1.3 Å | 0.3 Å
All heavy atoms | 7.4 Å | 1.4 Å | 0.5 Å
Structure Quality Factors - overall statistics
| Mean score | SD | Z-score g
Procheck G-factor e (phi / psi only) | -0.35 | N/A | -1.06
Procheck G-factor e (all dihedral angles) | 0.02 | N/A | 0.12
Verify3D | 0.34 | 0.0231 | -1.93
ProsaII (-ve) | 0.47 | 0.0592 | -0.74
MolProbity clashscore | 4.67 | 1.7332 | 0.72
General linear model RMSD prediction | 1.26
Ramachandran Plot Summary from Procheck f
Most favoured regions | 90.1%
Additionally allowed regions | 9.9%
Generously allowed regions | 0.1%
Disallowed regions | 0.0%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 97.5%
Allowed regions | 2.4%
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,41A-48A,51A-92A,96A-98A
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