# 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 | 1137
intra-residue [i = j] | 168
sequential [| i - j | = 1] | 337
medium range [1 < | i - j | < 5] | 217
long range [| i - j | ≥ 5] | 415
NOE constraints per restrained residue b | 13.1
Hydrogen bond constraints:
Total | 54
long range [| i - j | ≥ 5] | 32
Dihedral-angle constraints: | 179
Total number of restricting constraints b | 1370
Total number of restricting constraints per restrained residue b | 15.7
Restricting long-range constraints per restrained residue b | 5.1
Total structures computed | currently unknown
Number of structures used | 10
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 12.6
0.2 - 0.5 Å | 20.4
> 0.5 Å | 69.8
RMS of distance violation / constraint | 1.56 Å
Maximum distance violation d | 12.43 Å
Dihedral angle violations / structure
1 - 10 ° | 6.4
> 10 ° | 6.5
RMS of dihedral angle violation / constraint | 3.72 °
Maximum dihedral angle violation d | 45.40 °
RPF scores
Recall | Precision | F-measure | DP-score
0.89 | 0.787 | 0.835 | 0.723
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 2.8 Å | 1.2 Å | 1.2 Å
All heavy atoms | 3.6 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) | -0.28 | N/A | -0.79
Procheck G-factor e (all dihedral angles) | 0.07 | N/A | 0.41
Verify3D | 0.35 | 0.0465 | -1.77
ProsaII (-ve) | 0.57 | 0.0499 | -0.33
MolProbity clashscore | 7.45 | 2.6691 | 0.25
General linear model RMSD prediction | 1.58
Ramachandran Plot Summary from Procheck f
Most favoured regions | 88.8%
Additionally allowed regions | 9.2%
Generously allowed regions | 0.6%
Disallowed regions | 1.5%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 95.9%
Allowed regions | 3.9%
Disallowed regions | 0.2%

a Analysed for residues 1 to 91
b There are 87 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-18A,28A-32A,38A-50A,53A-68A,71A-82A
f Residues selected based on: User defined residues
Selected residue ranges: 14A-18A,28A-32A,38A-50A,53A-67A,70A-82A
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