4RYI
Crystal structure of BcTSPO/PK11195 complex
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X4C |
| Synchrotron site | NSLS |
| Beamline | X4C |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-06-21 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.9791 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 56.666, 54.550, 58.560 |
| Unit cell angles | 90.00, 105.70, 90.00 |
Refinement procedure
| Resolution | 35.120 - 3.490 |
| R-factor | 0.2397 |
| Rwork | 0.236 |
| R-free | 0.31370 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.898 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | CaspR |
| Refinement software | PHENIX ((phenix.refine: 1.9_1690)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 3.560 |
| High resolution limit [Å] | 3.490 | 3.500 |
| Rmerge | 0.176 | |
| Number of reflections | 4245 | |
| <I/σ(I)> | 4.35 | |
| Completeness [%] | 96.2 | 88.6 |
| Redundancy | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | 293 | 3% PEG 4000, 0.066 sodium chloride, 0.02 Tris,pH 7.5 as crystallization buffer, covered the drop of a mix of (10mg/mL protein and saturated PK11195 in 8% DMSO):monoolein in a ratio of 2/3 (v/v), LCP, temperature 293K |
