# 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 | 5.6
0.2 - 0.5 Å | 13.95
> 0.5 Å | 22.35
RMS of distance violation / constraint | 0.32 Å
Maximum distance violation d | 4.64 Å
Dihedral angle violations / structure
1 - 10 ° | 1.2
> 10 ° | 4.5
RMS of dihedral angle violation / constraint | 31.82 °
Maximum dihedral angle violation d | 147.40 °
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 1.2 Å | 0.7 Å | 0.7 Å
All heavy atoms | 2.0 Å | 1.1 Å | 1.2 Å
Structure Quality Factors - overall statistics
| Mean score | SD | Z-score g
Procheck G-factor e (phi / psi only) | -0.37 | N/A | -1.14
Procheck G-factor e (all dihedral angles) | 0.06 | N/A | 0.35
Verify3D | 0.26 | 0.0385 | -3.21
ProsaII (-ve) | 0.44 | 0.0759 | -0.87
MolProbity clashscore | 2.54 | 1.8613 | 1.09
Ramachandran Plot Summary from Procheck f
Most favoured regions | 88.9%
Additionally allowed regions | 10.8%
Generously allowed regions | 0.1%
Disallowed regions | 0.1%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 98.8%
Allowed regions | 1%
Disallowed regions | 0.2%

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