# 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 | 2302
intra-residue [i = j] | 462
sequential [| i - j | = 1] | 508
medium range [1 < | i - j | < 5] | 707
long range [| i - j | ≥ 5] | 625
NOE constraints per restrained residue b | 29.9
Hydrogen bond constraints:
Total | 34
long range [| i - j | ≥ 5] | 0
Dihedral-angle constraints: | 97
Total number of restricting constraints b | 2433
Total number of restricting constraints per restrained residue b | 31.6
Restricting long-range constraints per restrained residue b | 8.1
Total structures computed | currently unknown
Number of structures used | 20
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 1.05
0.2 - 0.5 Å | 0.05
> 0.5 Å | 0
RMS of distance violation / constraint | 0.00 Å
Maximum distance violation d | 0.25 Å
Dihedral angle violations / structure
1 - 10 ° | 1.35
> 10 ° | 0
RMS of dihedral angle violation / constraint | 0.22 °
Maximum dihedral angle violation d | 3.10 °
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 2.7 Å | 0.5 Å | 0.5 Å
All heavy atoms | 3.1 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) | 0.28 | N/A | 1.42
Procheck G-factor e (all dihedral angles) | 0.27 | N/A | 1.60
Verify3D | 0.33 | 0.0150 | -2.09
ProsaII (-ve) | 0.73 | 0.0487 | 0.33
MolProbity clashscore | 15.46 | 2.7873 | -1.13
Ramachandran Plot Summary from Procheck f
Most favoured regions | 92.0%
Additionally allowed regions | 7.9%
Generously allowed regions | 0.1%
Disallowed regions | 0.0%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 98.1%
Allowed regions | 1.9%
Disallowed regions | 0%

a Analysed for residues 1 to 86
b There are 77 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-30A,33A-42A,46A-83A
f Residues selected based on: User defined residues
Selected residue ranges: 11A-30A,33A-42A,46A-83A
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