# 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 | 2023
intra-residue [i = j] | 419
sequential [| i - j | = 1] | 498
medium range [1 < | i - j | < 5] | 626
long range [| i - j | ≥ 5] | 480
NOE constraints per restrained residue b | 18.6
Hydrogen bond constraints:
Total | 108
long range [| i - j | ≥ 5] | 0
Dihedral-angle constraints: | 175
Total number of restricting constraints b | 2306
Total number of restricting constraints per restrained residue b | 21.2
Restricting long-range constraints per restrained residue b | 4.4
Total structures computed | currently unknown
Number of structures used | 20
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 18.7
0.2 - 0.5 Å | 33.75
> 0.5 Å | 44.1
RMS of distance violation / constraint | 0.28 Å
Maximum distance violation d | 7.35 Å
Dihedral angle violations / structure
1 - 10 ° | 7.3
> 10 ° | 3.1
RMS of dihedral angle violation / constraint | 2.75 °
Maximum dihedral angle violation d | 48.40 °
RPF scores
Recall | Precision | F-measure | DP-score
0.955 | 0.891 | 0.922 | 0.729
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 1.9 Å | 0.7 Å | 0.7 Å
All heavy atoms | 2.4 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) | 0.61 | N/A | 2.71
Procheck G-factor e (all dihedral angles) | 0.65 | N/A | 3.84
Verify3D | 0.41 | 0.0225 | -0.80
ProsaII (-ve) | 0.99 | 0.0404 | 1.41
MolProbity clashscore | 4.19 | 1.5693 | 0.81
General linear model RMSD prediction | 1.04
Ramachandran Plot Summary from Procheck f
Most favoured regions | 96.6%
Additionally allowed regions | 3.3%
Generously allowed regions | 0.1%
Disallowed regions | 0.0%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 99.1%
Allowed regions | 0.8%
Disallowed regions | 0.1%

a Analysed for residues 1 to 123
b There are 109 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-26A,42A-64A,70A-92A,97A-120A
f Residues selected based on: User defined residues
Selected residue ranges: 7A-26A,42A-64A,70A-93A,97A-120A
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