8C78
Crystal structure of human BCL6 BTB domain in complex with compound CCT374705
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 | 2021-05-05 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 67.588, 67.588, 167.162 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 47.950 - 1.800 |
| R-factor | 0.2004 |
| Rwork | 0.199 |
| R-free | 0.23210 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.900 |
| Data reduction software | DIALS |
| Data scaling software | Aimless (0.7.7) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.4 (3-FEB-2022)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 47.950 | 47.950 | 1.840 |
| High resolution limit [Å] | 1.800 | 9.000 | 1.800 |
| Rmerge | 0.074 | 0.022 | 2.590 |
| Rmeas | 0.076 | 0.023 | 2.637 |
| Rpim | 0.015 | 0.006 | 0.494 |
| Total number of observations | 554891 | 5150 | 35432 |
| Number of reflections | 21872 | 243 | 1262 |
| <I/σ(I)> | 24.3 | 122.8 | 1.2 |
| Completeness [%] | 100.0 | 99.5 | 99.7 |
| Redundancy | 25.4 | 21.2 | 28.1 |
| CC(1/2) | 0.988 | 0.938 | 0.725 |
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. |
