# 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 | 1513
intra-residue [i = j] | 373
sequential [| i - j | = 1] | 424
medium range [1 < | i - j | < 5] | 206
long range [| i - j | ≥ 5] | 510
NOE constraints per restrained residue b | 11.2
Dihedral-angle constraints: | 660
Total number of restricting constraints b | 2173
Total number of restricting constraints per restrained residue b | 16.1
Restricting long-range constraints per restrained residue b | 3.8
Total structures computed | currently unknown
Number of structures used | 20
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 18.05
0.2 - 0.5 Å | 29.85
> 0.5 Å | 75.7
RMS of distance violation / constraint | 0.76 Å
Maximum distance violation d | 9.96 Å
Dihedral angle violations / structure
1 - 10 ° | 21.55
> 10 ° | 11.2
RMS of dihedral angle violation / constraint | 2.68 °
Maximum dihedral angle violation d | 81.00 °
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 5.4 Å | 1.0 Å | 1.0 Å
All heavy atoms | 6.1 Å | 1.4 Å | 1.4 Å
Structure Quality Factors - overall statistics
| Mean score | SD | Z-score g
Procheck G-factor e (phi / psi only) | 0.01 | N/A | 0.35
Procheck G-factor e (all dihedral angles) | 0.20 | N/A | 1.18
Verify3D | 0.42 | 0.0261 | -0.64
ProsaII (-ve) | 0.54 | 0.0441 | -0.45
MolProbity clashscore | 4.42 | 1.1185 | 0.77
Ramachandran Plot Summary from Procheck f
Most favoured regions | 93.8%
Additionally allowed regions | 6.1%
Generously allowed regions | 0.1%
Disallowed regions | 0.0%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 98.9%
Allowed regions | 1.1%
Disallowed regions | 0%

a Analysed for residues 1 to 142
b There are 135 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: 9A-17A,20A-41A,58A-65A,67A-74A,78A-88A,93A-106A,115A-125A
f Residues selected based on: User defined residues
Selected residue ranges: 9A-17A,20A-41A,58A-74A,78A-88A,93A-106A,115A-125A
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