6TOL
Crystal structure of human BCL6 BTB domain in complex with compound 25a
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-07-15 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9159 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 67.143, 67.143, 167.452 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 20.130 - 1.640 |
| R-factor | 0.182 |
| Rwork | 0.181 |
| R-free | 0.20500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3bim |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.990 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.3) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 47.760 | 47.760 | 1.670 |
| High resolution limit [Å] | 1.640 | 8.980 | 1.640 |
| Rmerge | 0.070 | 0.018 | 3.149 |
| Rmeas | 0.072 | 0.019 | 3.232 |
| Rpim | 0.015 | 0.004 | 0.719 |
| Total number of observations | 669285 | 4788 | 26708 |
| Number of reflections | 28338 | 242 | 1345 |
| <I/σ(I)> | 23.2 | 124.6 | 1 |
| Completeness [%] | 100.0 | 99.5 | 100 |
| Redundancy | 23.6 | 19.8 | 19.9 |
| CC(1/2) | 1.000 | 1.000 | 0.544 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | 1.5 microliter of BCL6-BTB at 10 mg/mL plus 1.5 microliter of a crystallisation solution consisting of 0.1 M Tris pH 7.5 and 0.80 M Na/K Tartrate, against 300 microliter of crystallisation solution. |
