9I9E
Structure of human Bcl-xL in complex with small molecule inhibitor
This is a non-PDB format compatible entry.
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 | 2014-05-09 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97625 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 59.700, 67.950, 67.310 |
| Unit cell angles | 90.00, 95.74, 90.00 |
Refinement procedure
| Resolution | 25.000 - 1.700 |
| R-factor | 0.17615 |
| Rwork | 0.174 |
| R-free | 0.21516 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.785 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.2.17) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0425) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 66.970 | 1.640 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.041 | 0.422 |
| Rmeas | 0.052 | 0.568 |
| Rpim | 0.032 | 0.377 |
| Total number of observations | 105202 | 2802 |
| Number of reflections | 50306 | 1837 |
| <I/σ(I)> | 12.7 | 2.2 |
| Completeness [%] | 71.5 | |
| Redundancy | 2.1 | 1.5 |
| CC(1/2) | 0.997 | 0.617 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5 | 284 | 0.1 M KSCN, 0.1 M Na acetate buffer pH 5.0, 20% Peg3350 |
