# 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 | 1059
intra-residue [i = j] | 164
sequential [| i - j | = 1] | 237
medium range [1 < | i - j | < 5] | 200
long range [| i - j | ≥ 5] | 458
NOE constraints per restrained residue b | 8.5
Hydrogen bond constraints:
Total | 66
long range [| i - j | ≥ 5] | 36
Dihedral-angle constraints: | 111
Total number of restricting constraints b | 1236
Total number of restricting constraints per restrained residue b | 10.0
Restricting long-range constraints per restrained residue b | 4.0
Total structures computed | currently unknown
Number of structures used | 20
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 6.85
0.2 - 0.5 Å | 11.55
> 0.5 Å | 25.35
RMS of distance violation / constraint | 0.31 Å
Maximum distance violation d | 94.99 Å
Dihedral angle violations / structure
1 - 10 ° | 2.35
> 10 ° | 3.6
RMS of dihedral angle violation / constraint | 5.67 °
Maximum dihedral angle violation d | 65.10 °
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 5.2 Å | 0.8 Å | 0.9 Å
All heavy atoms | 5.8 Å | 1.2 Å | 1.3 Å
Structure Quality Factors - overall statistics
| Mean score | SD | Z-score g
Procheck G-factor e (phi / psi only) | -0.22 | N/A | -0.55
Procheck G-factor e (all dihedral angles) | 0.04 | N/A | 0.24
Verify3D | 0.41 | 0.0221 | -0.80
ProsaII (-ve) | 0.42 | 0.0686 | -0.95
MolProbity clashscore | 4.00 | 1.3493 | 0.84
Ramachandran Plot Summary from Procheck f
Most favoured regions | 93.4%
Additionally allowed regions | 6.6%
Generously allowed regions | 0.0%
Disallowed regions | 0.0%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 98.8%
Allowed regions | 1.1%
Disallowed regions | 0.1%

a Analysed for residues 1 to 158
b There are 124 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: 14A-16A,21A-24A,27A-37A,40A-44A,46A-63A,89A-95A,100A-146A
f Residues selected based on: User defined residues
Selected residue ranges: 13A-16A,21A-24A,27A-37A,40A-63A,89A-95A,100A-145A
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