# 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 | 547
intra-residue [i = j] | 119
sequential [| i - j | = 1] | 148
medium range [1 < | i - j | < 5] | 57
long range [| i - j | ≥ 5] | 223
NOE constraints per restrained residue b | 9.0
Dihedral-angle constraints: | 0
Total number of restricting constraints b | 547
Total number of restricting constraints per restrained residue b | 9.0
Restricting long-range constraints per restrained residue b | 3.7
Total structures computed | currently unknown
Number of structures used | 20
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 3.3
0.2 - 0.5 Å | 3.15
> 0.5 Å | 4.5
RMS of distance violation / constraint | 0.30 Å
Maximum distance violation d | 7.80 Å
RPF scores
Recall | Precision | F-measure | DP-score
0.964 | 0.858 | 0.908 | 0.723
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 3.4 Å | 0.3 Å | 0.3 Å
All heavy atoms | 4.1 Å | 0.7 Å | 0.7 Å
Structure Quality Factors - overall statistics
| Mean score | SD | Z-score g
Procheck G-factor e (phi / psi only) | -0.34 | N/A | -1.02
Procheck G-factor e (all dihedral angles) | 0.01 | N/A | 0.06
Verify3D | 0.20 | 0.0336 | -4.17
ProsaII (-ve) | 0.19 | 0.0718 | -1.90
MolProbity clashscore | 1.32 | 1.3828 | 1.30
General linear model RMSD prediction | 1.36
Ramachandran Plot Summary from Procheck f
Most favoured regions | 95.2%
Additionally allowed regions | 4.8%
Generously allowed regions | 0.0%
Disallowed regions | 0.0%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 99.2%
Allowed regions | 0.8%
Disallowed regions | 0%

a Analysed for residues 1 to 66
b There are 61 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: 3A-18A,20A-27A,31A-36A,41A-55A
f Residues selected based on: User defined residues
Selected residue ranges: 3A-18A,20A-27A,31A-36A,41A-55A
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