# 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 | 822
intra-residue [i = j] | 249
sequential [| i - j | = 1] | 204
medium range [1 < | i - j | < 5] | 11
long range [| i - j | ≥ 5] | 358
NOE constraints per restrained residue b | 13.0
Hydrogen bond constraints:
Total | 40
long range [| i - j | ≥ 5] | 36
Dihedral-angle constraints: | 152
Total number of restricting constraints b | 1014
Total number of restricting constraints per restrained residue b | 16.1
Restricting long-range constraints per restrained residue b | 6.3
Total structures computed | currently unknown
Number of structures used | 20
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 1.1
0.2 - 0.5 Å | 0.2
> 0.5 Å | 0
RMS of distance violation / constraint | 0.01 Å
Maximum distance violation d | 0.26 Å
Dihedral angle violations / structure
1 - 10 ° | 4.05
> 10 ° | 0
RMS of dihedral angle violation / constraint | 0.41 °
Maximum dihedral angle violation d | 6.20 °
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 2.7 Å | 0.5 Å | 0.5 Å
All heavy atoms | 3.5 Å | 0.9 Å | 0.9 Å
Structure Quality Factors - overall statistics
| Mean score | SD | Z-score g
Procheck G-factor e (phi / psi only) | -0.77 | N/A | -2.71
Procheck G-factor e (all dihedral angles) | -0.47 | N/A | -2.78
Verify3D | 0.28 | 0.0244 | -2.89
ProsaII (-ve) | 0.19 | 0.0575 | -1.90
MolProbity clashscore | 21.43 | 3.5167 | -2.15
Ramachandran Plot Summary from Procheck f
Most favoured regions | 85.4%
Additionally allowed regions | 14.5%
Generously allowed regions | 0.1%
Disallowed regions | 0.0%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 95.9%
Allowed regions | 4%
Disallowed regions | 0.1%

a Analysed for residues 1 to 152
b There are 63 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: 5A-27A,30A-40A,50A-62A,75B-98B,101B-110B,121B-133B
f Residues selected based on: User defined residues
Selected residue ranges: 5A-27A,30A-40A,50A-62A,75B-98B,101B-110B,121B-133B
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