X-dVal: X-ray Data Validation

phenix.xtriage / Matthew's Coefficient / Twinning Detection / CRYST Record analysis

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Job 53 (Mar 25th, 2013 [02:09 PM])   → twinning detected

Your X-dVal Results

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Section
Summary
Completeness Plot
CRYST1 Record Search
Twin Detection Plot
Anisotropicity analyses
Twinning Analyses
Patterson analyses
Systematic absences
Wilson ratio and moments
L test for acentric data
Twinning and intensity statistics summary
Date2013-03-25 14:09:47
Input
FIMEAN
sig F
Matthew's Coeff (Vm) (V**3/Da) See below
Space Group
Unit Cell
abcαβγ
Cell Volume3393935.301952
Number of residues in a.s.u.1035 (Best guess assuming 50% solvent content)
Resolution Range86.7642 2.98537
Completeness0.974049
Wilson B50.03 A**(-2)
Twinning
Acentric reflections
/^2    :2.076   (untwinned: 2.000; perfect twin 1.500)
^2/    :0.766   (untwinned: 0.785; perfect twin 0.885)
<|E^2 - 1|>    :0.751   (untwinned: 0.736; perfect twin 0.541)


Centric reflections
/^2    :3.173   (untwinned: 3.000; perfect twin 2.000)
^2/    :0.639   (untwinned: 0.637; perfect twin 0.785)
<|E^2 - 1|>    :0.988   (untwinned: 0.968; perfect twin 0.736)
Eigenvectors
Eigenvector 1 :  50.026  ( 0.43,  0.64,  0.64)
Eigenvector 2 :  50.026  ( 0.90, -0.30, -0.30)
Eigenvector 3 :  50.026  (0.00, -0.71,  0.71)
Patterson Info
Frac. coord.0.000 0.021 0.143
Distance to origin21.737
Height (origin=100)2.329
p_value (height)1
CRYST1 Search Summary
159 structures had a % distortion within 10.0%. 12 are presented here
>5% similarity:  2  
between 1% - 5%:   35  
<1% similarity:  35  

MW distribution over a range of Vm and N(mol)

N(mol)VmVsolvPredicted MW
0.259.4275980609777990.86953198555514113850
0.54.7137990304888990.7390639711102799113850
12.35689951524440030.47812794222055113850
21.1784497576222002-0.043744115558894113850
40.58922487881111-1.0874882311178113850