# 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 | 1661
intra-residue [i = j] | 542
sequential [| i - j | = 1] | 444
medium range [1 < | i - j | < 5] | 362
long range [| i - j | ≥ 5] | 313
NOE constraints per restrained residue b | 13.4
Dihedral-angle constraints: | 273
Total number of restricting constraints b | 1934
Total number of restricting constraints per restrained residue b | 15.6
Restricting long-range constraints per restrained residue b | 2.5
Total structures computed | currently unknown
Number of structures used | 20
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 25.8
0.2 - 0.5 Å | 38
> 0.5 Å | 35.05
RMS of distance violation / constraint | 0.55 Å
Maximum distance violation d | 7.40 Å
Dihedral angle violations / structure
1 - 10 ° | 12
> 10 ° | 2.75
RMS of dihedral angle violation / constraint | 2.22 °
Maximum dihedral angle violation d | 46.60 °
RPF scores
Recall | Precision | F-measure | DP-score
0.984 | 0.867 | 0.922 | 0.708
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 1.8 Å | 0.7 Å | 0.7 Å
All heavy atoms | 2.4 Å | 1.1 Å | 1.1 Å
Structure Quality Factors - overall statistics
| Mean score | SD | Z-score g
Procheck G-factor e (phi / psi only) | 0.58 | N/A | 2.60
Procheck G-factor e (all dihedral angles) | 0.62 | N/A | 3.67
Verify3D | 0.35 | 0.0248 | -1.77
ProsaII (-ve) | 0.90 | 0.0602 | 1.03
MolProbity clashscore | 2.69 | 0.9568 | 1.06
General linear model RMSD prediction | 1.19
Ramachandran Plot Summary from Procheck f
Most favoured regions | 97.5%
Additionally allowed regions | 2.5%
Generously allowed regions | 0.0%
Disallowed regions | 0.0%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 99.7%
Allowed regions | 0.3%
Disallowed regions | 0.1%

a Analysed for residues 1 to 129
b There are 124 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: 6A-56A,63A-70A,73A-91A,100A-122A
f Residues selected based on: User defined residues
Selected residue ranges: 6A-45A,47A-56A,63A-70A,73A-91A,100A-122A
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