6QGK
Structure of human Bcl-2 in complex with THIQ-phenyl pyrazole compound
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-12-12 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9728 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 47.570, 50.104, 65.371 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 15.000 - 1.800 |
| R-factor | 0.1673 |
| Rwork | 0.166 |
| R-free | 0.20210 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.450 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0230) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 25.000 | 25.000 | 1.760 |
| High resolution limit [Å] | 1.700 | 3.660 | 1.700 |
| Rmerge | 0.071 | 0.037 | 0.360 |
| Total number of observations | 64967 | ||
| Number of reflections | 14748 | 1746 | 794 |
| <I/σ(I)> | 10.7 | ||
| Completeness [%] | 82.8 | 91.1 | 45.2 |
| Redundancy | 4.4 | 4.5 | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 284 | 0.2M Ca Acetate, 15% PEG4k, 0.1M Tris buffer pH 7.5 |
