4HW4
Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-G |
| Synchrotron site | APS |
| Beamline | 21-ID-G |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2012-06-19 |
| Detector | MAR scanner 300 mm plate |
| Wavelength(s) | 0.97856 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 50.070, 48.353, 68.183 |
| Unit cell angles | 90.00, 93.83, 90.00 |
Refinement procedure
| Resolution | 34.744 - 1.530 |
| R-factor | 0.1398 |
| Rwork | 0.137 |
| R-free | 0.18400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.005 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.8_1069)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.560 |
| High resolution limit [Å] | 1.530 | 1.530 |
| Rmerge | 0.047 | 0.313 |
| Number of reflections | 49398 | |
| <I/σ(I)> | 2.46 | |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 298 | 25% PEG3350, 0.2M NaCl, 0.1M Bis-Tris, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
