# 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 | 445
intra-residue [i = j] | 1
sequential [| i - j | = 1] | 140
medium range [1 < | i - j | < 5] | 89
long range [| i - j | ≥ 5] | 215
NOE constraints per restrained residue b | 9.7
Hydrogen bond constraints:
Total | 20
long range [| i - j | ≥ 5] | 17
Dihedral-angle constraints: | 43
Total number of restricting constraints b | 508
Total number of restricting constraints per restrained residue b | 11.0
Restricting long-range constraints per restrained residue b | 5.0
Total structures computed | currently unknown
Number of structures used | 20
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 3.65
0.2 - 0.5 Å | 1.8
> 0.5 Å | 1.1
RMS of distance violation / constraint | 0.04 Å
Maximum distance violation d | 0.92 Å
Dihedral angle violations / structure
1 - 10 ° | 0.05
> 10 ° | 1.65
RMS of dihedral angle violation / constraint | 6.59 °
Maximum dihedral angle violation d | 64.70 °
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 1.2 Å | 0.5 Å | 0.5 Å
All heavy atoms | 1.9 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) | -0.41 | N/A | -1.30
Procheck G-factor e (all dihedral angles) | -0.03 | N/A | -0.18
Verify3D | 0.24 | 0.0363 | -3.53
ProsaII (-ve) | 0.42 | 0.0533 | -0.95
MolProbity clashscore | 5.07 | 2.6642 | 0.66
Ramachandran Plot Summary from Procheck f
Most favoured regions | 91.1%
Additionally allowed regions | 8.5%
Generously allowed regions | 0.3%
Disallowed regions | 0.1%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 95.7%
Allowed regions | 3.9%
Disallowed regions | 0.4%

a Analysed for residues 1 to 50
b There are 46 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: 4A-14A,18A-46A
f Residues selected based on: User defined residues
Selected residue ranges: 4A-14A,17A-46A
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