# 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 | 1700
intra-residue [i = j] | 477
sequential [| i - j | = 1] | 441
medium range [1 < | i - j | < 5] | 170
long range [| i - j | ≥ 5] | 612
NOE constraints per restrained residue b | 17.3
Dihedral-angle constraints: | 125
Total number of restricting constraints b | 1825
Total number of restricting constraints per restrained residue b | 18.6
Restricting long-range constraints per restrained residue b | 6.2
Total structures computed | currently unknown
Number of structures used | 20
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 15.15
0.2 - 0.5 Å | 31.05
> 0.5 Å | 73.25
RMS of distance violation / constraint | 0.46 Å
Maximum distance violation d | 6.38 Å
Dihedral angle violations / structure
1 - 10 ° | 4.05
> 10 ° | 4.8
RMS of dihedral angle violation / constraint | 11.64 °
Maximum dihedral angle violation d | 111.30 °
RPF scores
Recall | Precision | F-measure | DP-score
0.984 | 0.883 | 0.931 | 0.809
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 1.1 Å | 0.6 Å | 0.6 Å
All heavy atoms | 1.5 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) | -0.44 | N/A | -1.42
Procheck G-factor e (all dihedral angles) | -0.04 | N/A | -0.24
Verify3D | 0.47 | 0.0207 | 0.16
ProsaII (-ve) | 0.43 | 0.0469 | -0.91
MolProbity clashscore | 3.37 | 1.4296 | 0.95
General linear model RMSD prediction | 1.51
Ramachandran Plot Summary from Procheck f
Most favoured regions | 94.9%
Additionally allowed regions | 3.8%
Generously allowed regions | 0.2%
Disallowed regions | 1.1%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 98%
Allowed regions | 2%
Disallowed regions | 0%

a Analysed for residues 1 to 98
b There are 98 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: 1A-35A,37A-78A,83A-93A
f Residues selected based on: User defined residues
Selected residue ranges: 2A-33A,38A-78A,83A-94A
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