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	2302
intra-residue [i = j]	462
sequential [\| i - j \| = 1]	508
medium range [1 < \| i - j \| < 5]	707
long range [\| i - j \| ≥ 5]	625
NOE constraints per restrained residue ^b	29.9
Hydrogen bond constraints:
Total	34
long range [\| i - j \| ≥ 5]	0
Dihedral-angle constraints:	97
Total number of restricting constraints ^b	2433
Total number of restricting constraints per restrained residue ^b	31.6
Restricting long-range constraints per restrained residue ^b	8.1

Total structures computed	currently unknown
Number of structures used	20

Residual constraint violations ^a,c
Distance violations / structure
0.1 - 0.2 Å	1.05
0.2 - 0.5 Å	0.05
> 0.5 Å	0
RMS of distance violation / constraint	0.00 Å
Maximum distance violation ^d	0.25 Å
Dihedral angle violations / structure
1 - 10 °	1.35
> 10 °	0
RMS of dihedral angle violation / constraint	0.22 °
Maximum dihedral angle violation ^d	3.10 °

RMSD Values
	all	ordered^e	Selected^f
All backbone atoms	2.7 Å	0.5 Å	0.5 Å
All heavy atoms	3.1 Å	0.9 Å	0.9 Å

Structure Quality Factors - overall statistics
	Mean score	SD	Z-score ^g
Procheck G-factor ^e (phi / psi only)	0.28	N/A	1.42
Procheck G-factor ^e (all dihedral angles)	0.27	N/A	1.60
Verify3D	0.33	0.0150	-2.09
ProsaII (-ve)	0.73	0.0487	0.33
MolProbity clashscore	15.46	2.7873	-1.13

Ramachandran Plot Summary from Procheck ^f
Most favoured regions	92.0%
Additionally allowed regions	7.9%
Generously allowed regions	0.1%
Disallowed regions	0.0%

Ramachandran Plot Statistics from Richardson's lab
Most favoured regions	98.1%
Allowed regions	1.9%
Disallowed regions	0%

^a Analysed for residues 1 to 86
^b There are 77 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: 11A-30A,33A-42A,46A-83A
^f Residues selected based on: User defined residues

Selected residue ranges: 11A-30A,33A-42A,46A-83A

^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