5LOF
Crystal structure of the MBP-MCL1 complex with highly selective and potent inhibitor of MCL1
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 1 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-04-15 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.97857 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 99.400, 136.760, 38.330 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.200 |
| R-factor | 0.18379 |
| Rwork | 0.181 |
| R-free | 0.23525 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4wgi |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.647 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0151) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.300 |
| High resolution limit [Å] | 2.170 | 2.170 |
| Rmerge | 0.057 | 0.520 |
| Number of reflections | 28314 | |
| <I/σ(I)> | 16.7 | 2.2 |
| Completeness [%] | 99.0 | 97.5 |
| Redundancy | 4.5 | 4.4 |
| CC(1/2) | 0.999 | 0.909 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 284 | 25% PEG3350, 0.2M Magnesium Formate, 1mM Maltose |
