# 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 | 1384
intra-residue [i = j] | 0
sequential [| i - j | = 1] | 220
medium range [1 < | i - j | < 5] | 774
long range [| i - j | ≥ 5] | 390
NOE constraints per restrained residue b | 21.0
Hydrogen bond constraints:
Total | 124
long range [| i - j | ≥ 5] | 0
Dihedral-angle constraints: | 212
Total number of restricting constraints b | 1720
Total number of restricting constraints per restrained residue b | 26.1
Restricting long-range constraints per restrained residue b | 5.9
Total structures computed | currently unknown
Number of structures used | 20
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 15.7
0.2 - 0.5 Å | 31.9
> 0.5 Å | 60.8
RMS of distance violation / constraint | 0.24 Å
Maximum distance violation d | 5.33 Å
Dihedral angle violations / structure
1 - 10 ° | 0.9
> 10 ° | 1
RMS of dihedral angle violation / constraint | 1.42 °
Maximum dihedral angle violation d | 27.20 °
RPF scores
Recall | Precision | F-measure | DP-score
0.893 | 0.95 | 0.921 | 0.726
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 3.0 Å | 0.9 Å | 0.9 Å
All heavy atoms | 3.4 Å | 1.2 Å | 1.2 Å
Structure Quality Factors - overall statistics
| Mean score | SD | Z-score g
Procheck G-factor e (phi / psi only) | 0.43 | N/A | 2.01
Procheck G-factor e (all dihedral angles) | 0.55 | N/A | 3.25
Verify3D | 0.39 | 0.0331 | -1.12
ProsaII (-ve) | 0.98 | 0.0786 | 1.36
MolProbity clashscore | 2.43 | 1.4306 | 1.11
General linear model RMSD prediction | 1.52
Ramachandran Plot Summary from Procheck f
Most favoured regions | 97.0%
Additionally allowed regions | 3.0%
Generously allowed regions | 0.0%
Disallowed regions | 0.0%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 99.7%
Allowed regions | 0.3%
Disallowed regions | 0%

a Analysed for residues 1 to 162
b There are 66 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: 9A-69A,9B-69B
f Residues selected based on: User defined residues
Selected residue ranges: 8A-69A,8B-69B
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