7T0U
Crystal structure of the BCL6 BTB domain in complex with OICR-12387
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-10-16 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.484, 72.545, 67.488 |
| Unit cell angles | 90.00, 109.15, 90.00 |
Refinement procedure
| Resolution | 36.270 - 1.490 |
| R-factor | 0.1425 |
| Rwork | 0.141 |
| R-free | 0.17990 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1r29 |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.241 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.27) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19.2) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 63.750 | 63.750 | 1.570 |
| High resolution limit [Å] | 1.490 | 4.710 | 1.490 |
| Rmerge | 0.099 | 0.052 | 0.745 |
| Rmeas | 0.112 | 0.059 | 0.852 |
| Rpim | 0.052 | 0.027 | 0.407 |
| Total number of observations | 358782 | 11610 | 50105 |
| Number of reflections | 82198 | 2689 | 11959 |
| <I/σ(I)> | 9.6 | 23.6 | 2.2 |
| Completeness [%] | 99.8 | 99.5 | 99.7 |
| Redundancy | 4.4 | 4.3 | 4.2 |
| CC(1/2) | 0.997 | 0.998 | 0.764 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.3 | 290 | 9% PEG6K as precipitant in pH 5.3 MES buffer with 10% DMSO and 100 mM NH4SO4 |
