7Q7V
Crystal structure of human BCL6 BTB domain in complex with compound 12a
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 | 2018-09-07 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 67.307, 67.307, 166.807 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 19.630 - 1.810 |
| R-factor | 0.1857 |
| Rwork | 0.185 |
| R-free | 0.20650 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3bim |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.870 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.14) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.3 (19-MAR-2020)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 19.630 | 19.630 | 1.850 |
| High resolution limit [Å] | 1.810 | 9.050 | 1.810 |
| Rmerge | 0.135 | 0.071 | 2.636 |
| Rmeas | 0.138 | 0.073 | 2.691 |
| Rpim | 0.029 | 0.017 | 0.536 |
| Total number of observations | 490474 | 3411 | 30066 |
| Number of reflections | 21275 | 205 | 1230 |
| <I/σ(I)> | 13.4 | 36.8 | 1.6 |
| Completeness [%] | 99.9 | 90.9 | 100 |
| Redundancy | 23.1 | 16.6 | 24.4 |
| CC(1/2) | 0.999 | 0.999 | 0.514 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING 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. |
