7QK0
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 | 2019-12-05 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 66.839, 66.839, 167.279 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 40.160 - 1.960 |
| R-factor | 0.202 |
| Rwork | 0.201 |
| R-free | 0.21980 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3bim |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.890 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.4 (24-FEB-2021)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 41.820 | 41.820 | 2.010 |
| High resolution limit [Å] | 1.960 | 8.980 | 1.960 |
| Rmerge | 0.125 | 0.045 | 2.242 |
| Rmeas | 0.136 | 0.049 | 2.441 |
| Rpim | 0.052 | 0.020 | 0.952 |
| Total number of observations | 113830 | 1233 | 7390 |
| Number of reflections | 16722 | 240 | 1137 |
| <I/σ(I)> | 8 | 21.5 | 1 |
| Completeness [%] | 100.0 | 99.1 | 100 |
| Redundancy | 6.8 | 5.1 | 6.5 |
| CC(1/2) | 0.997 | 0.998 | 0.359 |
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. |
