# 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 | 1769
intra-residue [i = j] | 500
sequential [| i - j | = 1] | 412
medium range [1 < | i - j | < 5] | 87
long range [| i - j | ≥ 5] | 770
NOE constraints per restrained residue b | 28.1
Hydrogen bond constraints:
Total | 80
long range [| i - j | ≥ 5] | 72
Dihedral-angle constraints: | 152
Total number of restricting constraints b | 2001
Total number of restricting constraints per restrained residue b | 31.8
Restricting long-range constraints per restrained residue b | 13.4
Total structures computed | currently unknown
Number of structures used | 20
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 19.05
0.2 - 0.5 Å | 37.6
> 0.5 Å | 95.45
RMS of distance violation / constraint | 0.35 Å
Maximum distance violation d | 4.05 Å
Dihedral angle violations / structure
1 - 10 ° | 12.8
> 10 ° | 9.2
RMS of dihedral angle violation / constraint | 5.63 °
Maximum dihedral angle violation d | 63.80 °
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 3.1 Å | 0.5 Å | 0.4 Å
All heavy atoms | 3.9 Å | 0.9 Å | 0.8 Å
Structure Quality Factors - overall statistics
| Mean score | SD | Z-score g
Procheck G-factor e (phi / psi only) | -0.71 | N/A | -2.48
Procheck G-factor e (all dihedral angles) | -0.19 | N/A | -1.12
Verify3D | 0.37 | 0.0404 | -1.44
ProsaII (-ve) | 0.34 | 0.1060 | -1.28
MolProbity clashscore | 5.75 | 2.2988 | 0.54
Ramachandran Plot Summary from Procheck f
Most favoured regions | 87.3%
Additionally allowed regions | 12.7%
Generously allowed regions | 0.0%
Disallowed regions | 0.0%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 98.8%
Allowed regions | 1.2%
Disallowed regions | 0%

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,5B-27B,30B-40B,50B-62B
f Residues selected based on: User defined residues
Selected residue ranges: 5A-27A,30A-40A,50A-62A
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