# 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 | 1844
intra-residue [i = j] | 468
sequential [| i - j | = 1] | 556
medium range [1 < | i - j | < 5] | 140
long range [| i - j | ≥ 5] | 680
NOE constraints per restrained residue b | 22.5
Hydrogen bond constraints:
Total | 112
long range [| i - j | ≥ 5] | 64
Dihedral-angle constraints: | 172
Total number of restricting constraints b | 2128
Total number of restricting constraints per restrained residue b | 26.0
Restricting long-range constraints per restrained residue b | 9.1
Total structures computed | currently unknown
Number of structures used | 20
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 7.55
0.2 - 0.5 Å | 2.2
> 0.5 Å | 0.4
RMS of distance violation / constraint | 0.02 Å
Maximum distance violation d | 0.78 Å
Dihedral angle violations / structure
1 - 10 ° | 1.05
> 10 ° | 0
RMS of dihedral angle violation / constraint | 0.32 °
Maximum dihedral angle violation d | 6.10 °
RPF scores
Recall | Precision | F-measure | DP-score
0.969 | 0.909 | 0.938 | 0.798
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 3.4 Å | 0.7 Å | 0.7 Å
All heavy atoms | 4.0 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) | -0.22 | N/A | -0.55
Procheck G-factor e (all dihedral angles) | 0.04 | N/A | 0.24
Verify3D | 0.32 | 0.0355 | -2.25
ProsaII (-ve) | 0.26 | 0.0862 | -1.61
MolProbity clashscore | 8.90 | 2.3971 | -0.00
General linear model RMSD prediction | 2.04
Ramachandran Plot Summary from Procheck f
Most favoured regions | 94.0%
Additionally allowed regions | 5.9%
Generously allowed regions | 0.1%
Disallowed regions | 0.0%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 99%
Allowed regions | 0.9%
Disallowed regions | 0.1%

a Analysed for residues 1 to 174
b There are 82 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: 8A-21A,25A-34A,40A-46A,57A-73A,8B-21B,25B-34B,40B-46B,57B-73B
f Residues selected based on: User defined residues
Selected residue ranges: 8A-21A,25A-34A,40A-46A,57A-73A,8B-21B,25B-34B,40B-47B,57B-73B
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