7Q7U
Crystal structure of human BCL6 BTB domain in complex with compound 9a
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 | 2020-12-09 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.9762 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 67.663, 67.663, 166.050 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 47.880 - 1.780 |
| R-factor | 0.1994 |
| Rwork | 0.198 |
| R-free | 0.22830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3bim |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.880 |
| Data reduction software | DIALS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.3 (18-SEP-2020)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 47.880 | 47.870 | 1.810 |
| High resolution limit [Å] | 1.780 | 9.070 | 1.780 |
| Rmerge | 0.115 | 0.085 | 2.940 |
| Rmeas | 0.117 | 0.087 | 3.001 |
| Rpim | 0.024 | 0.020 | 0.596 |
| Total number of observations | 549585 | 4230 | 29861 |
| Number of reflections | 22461 | 233 | 1212 |
| <I/σ(I)> | 15.6 | 43.6 | 0.9 |
| Completeness [%] | 99.9 | 99.3 | 98.7 |
| Redundancy | 24.5 | 18.2 | 24.6 |
| CC(1/2) | 0.993 | 0.959 | 0.714 |
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. |
