4OQ5
Crystal Structure of Human MCL-1 Bound to Inhibitor 4-(4-methylnaphthalen-1-yl)-2-{[(4-phenoxyphenyl)sulfonyl]amino}benzoic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 71.112, 109.750, 76.544 |
| Unit cell angles | 90.00, 93.31, 90.00 |
Refinement procedure
| Resolution | 48.150 - 2.860 |
| R-factor | 0.1996 |
| Rwork | 0.198 |
| R-free | 0.23870 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.170 |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.4) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | |
| High resolution limit [Å] | 2.855 | 2.855 |
| Number of reflections | 26737 | |
| Completeness [%] | 99.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 277 | 0.2 M ammonium sulfate, 0.1 M MES, 30% w/v PEG5000 MME, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
