6QYP
Structure of Mcl-1 in complex with compound 13
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-01-30 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 40.165, 40.165, 327.800 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 20.000 - 2.200 |
| R-factor | 0.2006 |
| Rwork | 0.198 |
| R-free | 0.25330 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6qfq |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.500 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.300 | 2.150 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.083 | 1.430 |
| Number of reflections | 10131 | |
| <I/σ(I)> | 12.8 | 0.9 |
| Completeness [%] | 98.9 | 85.9 |
| Redundancy | 9.2 | 6.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 0.05M BIS-TRIS pH 6.5; 30% Pentaerythritol ethoxylate (15/4 EO/OH), 0.05M Ammonium Sulphate |
