# 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 | 2261
intra-residue [i = j] | 615
sequential [| i - j | = 1] | 620
medium range [1 < | i - j | < 5] | 297
long range [| i - j | ≥ 5] | 729
NOE constraints per restrained residue b | 17.0
Dihedral-angle constraints: | 203
Total number of restricting constraints b | 2464
Total number of restricting constraints per restrained residue b | 18.5
Restricting long-range constraints per restrained residue b | 5.5
Total structures computed | currently unknown
Number of structures used | 20
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 6.6
0.2 - 0.5 Å | 3.6
> 0.5 Å | 2.1
RMS of distance violation / constraint | 0.03 Å
Maximum distance violation d | 1.23 Å
Dihedral angle violations / structure
1 - 10 ° | 0.6
> 10 ° | 0.1
RMS of dihedral angle violation / constraint | 0.35 °
Maximum dihedral angle violation d | 11.80 °
RPF scores
Recall | Precision | F-measure | DP-score
0.974 | 0.884 | 0.927 | 0.753
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 5.4 Å | 4.7 Å | 4.0 Å
All heavy atoms | 5.6 Å | 4.6 Å | 3.9 Å
Structure Quality Factors - overall statistics
| Mean score | SD | Z-score g
Procheck G-factor e (phi / psi only) | -0.19 | N/A | -0.43
Procheck G-factor e (all dihedral angles) | 0.06 | N/A | 0.35
Verify3D | 0.34 | 0.0243 | -1.93
ProsaII (-ve) | 0.47 | 0.0487 | -0.74
MolProbity clashscore | 6.13 | 1.3408 | 0.47
General linear model RMSD prediction | 1.84
Ramachandran Plot Summary from Procheck f
Most favoured regions | 89.6%
Additionally allowed regions | 10.2%
Generously allowed regions | 0.0%
Disallowed regions | 0.1%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 97.9%
Allowed regions | 2%
Disallowed regions | 0.1%

a Analysed for residues 1 to 134
b There are 133 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: 5A-80A,86A-119A,129A-133A
f Residues selected based on: User defined residues
Selected residue ranges: 4A-80A,86A-119A,129A-132A
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