# 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 | 7.5
0.2 - 0.5 Å | 3.1
> 0.5 Å | 2.1
RMS of distance violation / constraint | 0.03 Å
Maximum distance violation d | 1.09 Å
Dihedral angle violations / structure
1 - 10 ° | 1.2
> 10 ° | 0.4
RMS of dihedral angle violation / constraint | 1.45 °
Maximum dihedral angle violation d | 50.70 °
RPF scores
Recall | Precision | F-measure | DP-score
0.928 | 0.781 | 0.848 | 0.764
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 2.7 Å | 0.6 Å | 0.6 Å
All heavy atoms | 3.4 Å | 0.8 Å | 0.8 Å
Structure Quality Factors - overall statistics
| Mean score | SD | Z-score g
Procheck G-factor e (phi / psi only) | -0.11 | N/A | -0.12
Procheck G-factor e (all dihedral angles) | 0.11 | N/A | 0.65
Verify3D | 0.36 | 0.0397 | -1.61
ProsaII (-ve) | 0.55 | 0.0837 | -0.41
MolProbity clashscore | 9.96 | 2.7661 | -0.18
General linear model RMSD prediction | 1.29
Ramachandran Plot Summary from Procheck f
Most favoured regions | 90.8%
Additionally allowed regions | 7.1%
Generously allowed regions | 1.2%
Disallowed regions | 0.8%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 95.5%
Allowed regions | 4.3%
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,70A-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