8P7M
The impact of molecular variants, crystallization conditions and space group on structure-ligand complexes: A case study on Bacterial Phosphotriesterase Variants and complexes
Replaces: 6FORExperimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RUH3R |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2014-09-15 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.541 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 69.740, 69.740, 186.760 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.424 - 1.850 |
R-factor | 0.163 |
Rwork | 0.162 |
R-free | 0.18650 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 0.886 |
Data reduction software | HKL-3000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX ((1.15.2_3472: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 28.424 | 1.920 |
High resolution limit [Å] | 1.850 | 1.850 |
Rpim | 0.014 | 0.063 |
Number of reflections | 39668 | 3811 |
<I/σ(I)> | 36.19 | 11.23 |
Completeness [%] | 98.2 | |
Redundancy | 17.2 | |
CC(1/2) | 1.000 | 0.989 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 1.5M (NH4)2SO4 12% Glycerol 0.1M Tris pH=7.5 |