# 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 | 712
intra-residue [i = j] | 80
sequential [| i - j | = 1] | 245
medium range [1 < | i - j | < 5] | 236
long range [| i - j | ≥ 5] | 151
NOE constraints per restrained residue b | 9.6
Dihedral-angle constraints: | 90
Total number of restricting constraints b | 802
Total number of restricting constraints per restrained residue b | 10.8
Restricting long-range constraints per restrained residue b | 2.0
Total structures computed | currently unknown
Number of structures used | 20
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 1.15
0.2 - 0.5 Å | 3.35
> 0.5 Å | 7.65
RMS of distance violation / constraint | 0.37 Å
Maximum distance violation d | 6.49 Å
Dihedral angle violations / structure
1 - 10 ° | 1.3
> 10 ° | 1
RMS of dihedral angle violation / constraint | 2.13 °
Maximum dihedral angle violation d | 35.40 °
RPF scores
Recall | Precision | F-measure | DP-score
0.915 | 0.917 | 0.916 | 0.725
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 3.8 Å | 1.1 Å | 1.1 Å
All heavy atoms | 4.3 Å | 1.5 Å | 1.5 Å
Structure Quality Factors - overall statistics
| Mean score | SD | Z-score g
Procheck G-factor e (phi / psi only) | 0.32 | N/A | 1.57
Procheck G-factor e (all dihedral angles) | 0.45 | N/A | 2.66
Verify3D | 0.39 | 0.0369 | -1.12
ProsaII (-ve) | 0.88 | 0.0877 | 0.95
MolProbity clashscore | 3.02 | 1.3871 | 1.01
General linear model RMSD prediction | 0.90
Ramachandran Plot Summary from Procheck f
Most favoured regions | 95.4%
Additionally allowed regions | 4.6%
Generously allowed regions | 0.0%
Disallowed regions | 0.0%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 98.6%
Allowed regions | 1.3%
Disallowed regions | 0.1%

a Analysed for residues 1 to 83
b There are 74 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: 11A-13A,18A-54A,61A-77A
f Residues selected based on: User defined residues
Selected residue ranges: 11A-13A,18A-54A,62A-77A
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