# 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 | 1571
intra-residue [i = j] | 333
sequential [| i - j | = 1] | 481
medium range [1 < | i - j | < 5] | 425
long range [| i - j | ≥ 5] | 332
NOE constraints per restrained residue b | 14.7
Dihedral-angle constraints: | 399
Total number of restricting constraints b | 1970
Total number of restricting constraints per restrained residue b | 18.4
Restricting long-range constraints per restrained residue b | 3.1
Total structures computed | currently unknown
Number of structures used | 20
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 12.4
0.2 - 0.5 Å | 2.6
> 0.5 Å | 0
RMS of distance violation / constraint | 0.02 Å
Maximum distance violation d | 0.43 Å
Dihedral angle violations / structure
1 - 10 ° | 7.25
> 10 ° | 0.45
RMS of dihedral angle violation / constraint | 5.06 °
Maximum dihedral angle violation d | 154.00 °
RPF scores
Recall | Precision | F-measure | DP-score
0.945 | 0.942 | 0.944 | 0.699
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 9.5 Å | 0.8 Å | 0.8 Å
All heavy atoms | 9.9 Å | 1.3 Å | 1.3 Å
Structure Quality Factors - overall statistics
| Mean score | SD | Z-score g
Procheck G-factor e (phi / psi only) | 0.06 | N/A | 0.55
Procheck G-factor e (all dihedral angles) | -0.16 | N/A | -0.95
Verify3D | 0.27 | 0.0376 | -3.05
ProsaII (-ve) | 0.52 | 0.0665 | -0.54
MolProbity clashscore | 25.33 | 4.1091 | -2.82
General linear model RMSD prediction | 1.70
Ramachandran Plot Summary from Procheck f
Most favoured regions | 90.6%
Additionally allowed regions | 9.3%
Generously allowed regions | 0.1%
Disallowed regions | 0.0%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 94.7%
Allowed regions | 5.2%
Disallowed regions | 0.1%

a Analysed for residues 1 to 121
b There are 107 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: 24A-44A,48A-82A,84A-102A,105A-113A
f Residues selected based on: User defined residues
Selected residue ranges: 24A-44A,48A-82A,84A-102A,105A-113A
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