# 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 | 1792
intra-residue [i = j] | 395
sequential [| i - j | = 1] | 431
medium range [1 < | i - j | < 5] | 486
long range [| i - j | ≥ 5] | 480
NOE constraints per restrained residue b | 18.9
Dihedral-angle constraints: | 165
Total number of restricting constraints b | 1957
Total number of restricting constraints per restrained residue b | 20.6
Restricting long-range constraints per restrained residue b | 5.1
Total structures computed | currently unknown
Number of structures used | 20
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 1.85
0.2 - 0.5 Å | 1.25
> 0.5 Å | 2.25
RMS of distance violation / constraint | 0.09 Å
Maximum distance violation d | 2.98 Å
Dihedral angle violations / structure
1 - 10 ° | 0.05
> 10 ° | 1
RMS of dihedral angle violation / constraint | 1.05 °
Maximum dihedral angle violation d | 16.70 °
RPF scores
Recall | Precision | F-measure | DP-score
0.956 | 0.898 | 0.926 | 0.81
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 1.9 Å | 0.3 Å | 0.3 Å
All heavy atoms | 2.4 Å | 0.5 Å | 0.5 Å
Structure Quality Factors - overall statistics
| Mean score | SD | Z-score g
Procheck G-factor e (phi / psi only) | 0.42 | N/A | 1.97
Procheck G-factor e (all dihedral angles) | 0.48 | N/A | 2.84
Verify3D | 0.43 | 0.0199 | -0.48
ProsaII (-ve) | 0.96 | 0.0489 | 1.28
MolProbity clashscore | 4.34 | 1.3025 | 0.78
General linear model RMSD prediction | 0.71
Ramachandran Plot Summary from Procheck f
Most favoured regions | 97.6%
Additionally allowed regions | 2.4%
Generously allowed regions | 0.0%
Disallowed regions | 0.0%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 99.8%
Allowed regions | 0.2%
Disallowed regions | 0%

a Analysed for residues 1 to 101
b There are 95 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: 2A-94A
f Residues selected based on: User defined residues
Selected residue ranges: 2A-94A
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