6TOJ
Crystal structure of human BCL6 BTB domain in complex with compound 17a
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 | 66.999, 66.999, 166.730 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 47.620 - 1.850 |
| R-factor | 0.186 |
| Rwork | 0.185 |
| 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] | 47.620 | 47.620 | 1.890 |
| High resolution limit [Å] | 1.850 | 9.060 | 1.850 |
| Rmerge | 0.140 | 0.074 | 3.511 |
| Rmeas | 0.143 | 0.076 | 3.581 |
| Rpim | 0.029 | 0.017 | 0.695 |
| Total number of observations | 491795 | 4702 | 30267 |
| Number of reflections | 19812 | 238 | 1185 |
| <I/σ(I)> | 13.2 | 30.1 | 1.3 |
| Completeness [%] | 100.0 | 99.5 | 100 |
| Redundancy | 24.8 | 19.8 | 25.5 |
| CC(1/2) | 0.999 | 0.997 | 0.570 |
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. |
