6QGD
Structure of human Mcl-1 in complex with thienopyrimidine inhibitor
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 | 2017-04-27 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 100.480, 135.750, 38.010 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.800 |
| R-factor | 0.1787 |
| Rwork | 0.177 |
| R-free | 0.20800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5lof |
| RMSD bond length | 0.021 |
| RMSD bond angle | 1.882 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.31) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 34.390 | 34.400 | 1.810 |
| High resolution limit [Å] | 1.760 | 7.870 | 1.760 |
| Rmerge | 0.052 | 0.030 | 0.794 |
| Rmeas | 0.060 | 0.035 | |
| Rpim | 0.028 | 0.017 | 0.504 |
| Total number of observations | 208296 | ||
| Number of reflections | 52298 | 665 | 3823 |
| <I/σ(I)> | 12.9 | ||
| Completeness [%] | 99.4 | 96.7 | 99.2 |
| Redundancy | 4 | 3.5 | 3.9 |
| CC(1/2) | 0.998 | 0.997 | 0.439 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 284 | 25% PEG3350, 0.2M MAGNESIUM FORMATE, 1MM MALTOSE |
