3WIX
Crystal structure of Mcl-1 in complex with compound 4
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE AR-NE3A |
| Synchrotron site | Photon Factory |
| Beamline | AR-NE3A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-10-29 |
| Detector | ADSC QUANTUM 270 |
| Wavelength(s) | 1 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 38.169, 133.829, 58.243 |
| Unit cell angles | 90.00, 89.94, 90.00 |
Refinement procedure
| Resolution | 29.020 - 1.900 |
| R-factor | 0.24583 |
| Rwork | 0.243 |
| R-free | 0.29095 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2pqk |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.428 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.930 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Number of reflections | 41960 | |
| <I/σ(I)> | 18.8 | 1.9 |
| Completeness [%] | 91.3 | 93.7 |
| Redundancy | 3.4 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293 | 0.1M Tris pH 8.0, 0.2M sodium isothiocyanate, 20% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
