8P7R
The impact of molecular variants, crystallization conditions and space group on structure-ligand complexes: A case study on Bacterial Phosphotriesterase Variants and complexes
Replaces: 6FVPExperimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RUH3R |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2014-09-16 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.541 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 69.830, 69.830, 186.780 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.430 - 1.850 |
R-factor | 0.156 |
Rwork | 0.155 |
R-free | 0.17800 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 0.920 |
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] | 34.800 | 1.920 |
High resolution limit [Å] | 1.770 | 1.850 |
Rpim | 0.153 | 0.291 |
Number of reflections | 43061 | 3956 |
<I/σ(I)> | 33.96 | 11.7 |
Completeness [%] | 99.9 | |
Redundancy | 12 | |
CC(1/2) | 0.859 | 0.689 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | 1.5M (NH4)2SO4 17% Glycerol 0.1M Tris pH=8.5 |