4WMR
STRUCTURE OF MCL1 BOUND TO BRD inhibitor ligand 1 AT 1.7A
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E+ SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-07-18 |
| Detector | RIGAKU SATURN 944+ |
| Wavelength(s) | 1.54 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 72.770, 38.410, 48.330 |
| Unit cell angles | 90.00, 102.60, 90.00 |
Refinement procedure
| Resolution | 47.170 - 1.700 |
| R-factor | 0.171 |
| Rwork | 0.169 |
| R-free | 0.20600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.420 |
| Data reduction software | XDS |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.740 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.045 | 0.291 |
| Rmeas | 0.048 | 0.029 |
| Total number of observations | 129144 | |
| Number of reflections | 14163 | 184 |
| <I/σ(I)> | 30.4 | 4.2 |
| Completeness [%] | 97.3 | 84.8 |
| Redundancy | 9.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 298 | 10 mg/ml MCL1, 16% PEG8000, 20% GLYCEROL, 40MM KH2PO4, 2MM ligand 1, 2MM ZINC CHLORIDE, 9.98 MG/ML MCL1 |
