# 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 | 2064
intra-residue [i = j] | 388
sequential [| i - j | = 1] | 611
medium range [1 < | i - j | < 5] | 440
long range [| i - j | ≥ 5] | 625
NOE constraints per restrained residue b | 17.8
Dihedral-angle constraints: | 128
Total number of restricting constraints b | 2192
Total number of restricting constraints per restrained residue b | 18.9
Restricting long-range constraints per restrained residue b | 5.4
Total structures computed | currently unknown
Number of structures used | 20
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 17.75
0.2 - 0.5 Å | 40.65
> 0.5 Å | 139.7
RMS of distance violation / constraint | 0.67 Å
Maximum distance violation d | 7.79 Å
Dihedral angle violations / structure
1 - 10 ° | 11.2
> 10 ° | 5.95
RMS of dihedral angle violation / constraint | 4.57 °
Maximum dihedral angle violation d | 51.00 °
RPF scores
Recall | Precision | F-measure | DP-score
0.876 | 0.938 | 0.906 | 0.707
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 2.1 Å | 1.2 Å | 1.2 Å
All heavy atoms | 2.7 Å | 1.7 Å | 1.7 Å
Structure Quality Factors - overall statistics
| Mean score | SD | Z-score g
Procheck G-factor e (phi / psi only) | -0.32 | N/A | -0.94
Procheck G-factor e (all dihedral angles) | 0.07 | N/A | 0.41
Verify3D | 0.32 | 0.0284 | -2.25
ProsaII (-ve) | 0.47 | 0.0618 | -0.74
MolProbity clashscore | 3.38 | 1.1341 | 0.95
General linear model RMSD prediction | 1.98
Ramachandran Plot Summary from Procheck f
Most favoured regions | 87.3%
Additionally allowed regions | 12.7%
Generously allowed regions | 0.1%
Disallowed regions | 0.0%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 97.9%
Allowed regions | 2%
Disallowed regions | 0.1%

a Analysed for residues 1 to 121
b There are 116 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: 6A-56A,60A-70A,74A-108A,110A-114A
f Residues selected based on: User defined residues
Selected residue ranges: 6A-55A,60A-70A,74A-108A,110A-114A
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