8P7I
The impact of molecular variants, crystallization conditions and space group on structure-ligand complexes: A case study on Bacterial Phosphotriesterase Variants and complexes
Replaces: 6FEIExperimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH3R |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2017-07-01 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.541 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 54.230, 81.249, 70.666 |
| Unit cell angles | 90.00, 94.80, 90.00 |
Refinement procedure
| Resolution | 39.180 - 1.700 |
| R-factor | 0.153 |
| Rwork | 0.151 |
| R-free | 0.18100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.847 |
| 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] | 39.180 | 1.760 |
| High resolution limit [Å] | 1.699 | 1.700 |
| Number of reflections | 67098 | 6633 |
| <I/σ(I)> | 20.06 | |
| Completeness [%] | 99.7 | |
| Redundancy | 6.1 | |
| CC(1/2) | 0.925 | 0.925 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 292 | 16% PEG 6,000 2% MPD 0.1M HEPES pH=7.5 0.1M Glycine |
