# 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 | 3491
intra-residue [i = j] | 668
sequential [| i - j | = 1] | 916
medium range [1 < | i - j | < 5] | 808
long range [| i - j | ≥ 5] | 1099
NOE constraints per restrained residue b | 20.8
Hydrogen bond constraints:
Total | 76
long range [| i - j | ≥ 5] | 16
Dihedral-angle constraints: | 364
Total number of restricting constraints b | 3931
Total number of restricting constraints per restrained residue b | 23.4
Restricting long-range constraints per restrained residue b | 6.6
Total structures computed | currently unknown
Number of structures used | 20
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 5.25
0.2 - 0.5 Å | 2.85
> 0.5 Å | 0.55
RMS of distance violation / constraint | 0.01 Å
Maximum distance violation d | 0.97 Å
Dihedral angle violations / structure
1 - 10 ° | 2.1
> 10 ° | 0.7
RMS of dihedral angle violation / constraint | 0.92 °
Maximum dihedral angle violation d | 32.60 °
RPF scores
Recall | Precision | F-measure | DP-score
0.959 | 0.953 | 0.956 | 0.841
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 3.6 Å | 0.9 Å | 0.9 Å
All heavy atoms | 4.1 Å | 1.2 Å | 1.2 Å
Structure Quality Factors - overall statistics
| Mean score | SD | Z-score g
Procheck G-factor e (phi / psi only) | 0.05 | N/A | 0.51
Procheck G-factor e (all dihedral angles) | 0.19 | N/A | 1.12
Verify3D | 0.37 | 0.0191 | -1.44
ProsaII (-ve) | 0.41 | 0.0588 | -0.99
MolProbity clashscore | 4.80 | 0.9917 | 0.70
General linear model RMSD prediction | 1.74
Ramachandran Plot Summary from Procheck f
Most favoured regions | 93.8%
Additionally allowed regions | 6.0%
Generously allowed regions | 0.1%
Disallowed regions | 0.1%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 97%
Allowed regions | 2.8%
Disallowed regions | 0.2%

a Analysed for residues 1 to 175
b There are 168 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: 4A-17A,22A-52A,54A-73A,76A-97A,100A-102A,115A-159A
f Residues selected based on: User defined residues
Selected residue ranges: 4A-17A,22A-52A,54A-73A,76A-97A,100A-102A,115A-159A
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