# 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 | 2531
intra-residue [i = j] | 433
sequential [| i - j | = 1] | 592
medium range [1 < | i - j | < 5] | 536
long range [| i - j | ≥ 5] | 970
NOE constraints per restrained residue b | 30.9
Dihedral-angle constraints: | 116
Total number of restricting constraints b | 2647
Total number of restricting constraints per restrained residue b | 32.3
Restricting long-range constraints per restrained residue b | 11.8
Total structures computed | currently unknown
Number of structures used | 20
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 40.65
0.2 - 0.5 Å | 97.45
> 0.5 Å | 260.35
RMS of distance violation / constraint | 0.74 Å
Maximum distance violation d | 7.15 Å
Dihedral angle violations / structure
1 - 10 ° | 11.35
> 10 ° | 3.5
RMS of dihedral angle violation / constraint | 3.93 °
Maximum dihedral angle violation d | 59.30 °
RPF scores
Recall | Precision | F-measure | DP-score
0.876 | 0.845 | 0.86 | 0.773
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 1.9 Å | 0.7 Å | 0.6 Å
All heavy atoms | 2.5 Å | 1.0 Å | 1.0 Å
Structure Quality Factors - overall statistics
| Mean score | SD | Z-score g
Procheck G-factor e (phi / psi only) | -0.14 | N/A | -0.24
Procheck G-factor e (all dihedral angles) | 0.15 | N/A | 0.89
Verify3D | 0.46 | 0.0169 | 0.00
ProsaII (-ve) | 0.64 | 0.0583 | -0.04
MolProbity clashscore | 5.86 | 1.3034 | 0.52
General linear model RMSD prediction | 2.17
Ramachandran Plot Summary from Procheck f
Most favoured regions | 91.7%
Additionally allowed regions | 8.2%
Generously allowed regions | 0.1%
Disallowed regions | 0.0%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 99.6%
Allowed regions | 0.4%
Disallowed regions | 0%

a Analysed for residues 1 to 186
b There are 82 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-14A,18A-28A,31A-40A,43A-82A,4B-14B,18B-28B,31B-40B,43B-82B
f Residues selected based on: User defined residues
Selected residue ranges: 4A-15A,18A-28A,31A-41A,43A-82A,3B-15B,18B-41B,43B-77B
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