8P7Q
The impact of molecular variants, crystallization conditions and space group on structure-ligand complexes: A case study on Bacterial Phosphotriesterase Variants and complexes
Replaces: 6FVKExperimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH3R |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2014-05-22 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.541 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 69.560, 69.560, 186.640 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.800 - 1.770 |
| R-factor | 0.158 |
| Rwork | 0.157 |
| R-free | 0.18600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.992 |
| Data reduction software | HKL-3000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0266) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 34.800 | 1.870 |
| High resolution limit [Å] | 1.770 | 1.770 |
| Rpim | 0.024 | 0.098 |
| Number of reflections | 45349 | 4453 |
| <I/σ(I)> | 18.97 | 6.41 |
| Completeness [%] | 99.9 | |
| Redundancy | 20 | |
| CC(1/2) | 0.999 | 0.974 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 1.5M (NH4)2SO4 17% Glycerol 0.1M Tris pH=7.0 |
