4YEM
Carboplatin binding to HEWL in NaBr crystallisation conditions studied at an X-ray wavelength of 0.9163A - new refinement
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-09-24 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 0.9163 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 78.580, 78.580, 37.290 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.290 - 1.470 |
| R-factor | 0.1077 |
| Rwork | 0.105 |
| R-free | 0.15590 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4XAN |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.494 |
| Data reduction software | xia2 |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 55.560 | 1.500 |
| High resolution limit [Å] | 1.470 | 1.470 |
| Rmerge | 0.090 | 0.460 |
| Number of reflections | 17672 | |
| <I/σ(I)> | 16.3 | 4.2 |
| Completeness [%] | 94.6 | 64 |
| Redundancy | 10.6 | 8.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | BATCH MODE | 4.7 | 297 | co-crystallizing 20 mg ml HEWL with 1.4 mg carboplatin in 75 ml DMSO, 462.5 ml 0.1 M sodium acetate, 462.5 ml 1 M NaBr solution. |
