7OKK
Crystal structure of human BCL6 BTB domain in complex with compound 12e
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-X |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-08-12 |
Detector | DECTRIS PILATUS 300K |
Wavelength(s) | 1.5419 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 67.351, 67.351, 164.498 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 47.580 - 2.050 |
R-factor | 0.1989 |
Rwork | 0.198 |
R-free | 0.22370 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3bim |
RMSD bond length | 0.008 |
RMSD bond angle | 0.950 |
Data reduction software | XDS |
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] | 47.580 | 47.580 | 2.110 |
High resolution limit [Å] | 2.050 | 8.940 | 2.050 |
Rmerge | 0.261 | 0.070 | 1.891 |
Rmeas | 0.276 | 0.073 | 2.066 |
Rpim | 0.087 | 0.022 | 0.814 |
Total number of observations | 147596 | 2137 | 6799 |
Number of reflections | 14393 | 242 | 1070 |
<I/σ(I)> | 8.2 | 22.4 | 1.4 |
Completeness [%] | 98.7 | 99.4 | 97.1 |
Redundancy | 10.3 | 8.8 | 6.4 |
CC(1/2) | 0.982 | 0.998 | 0.364 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 7 | 291 | 2 microliter of the BCL6-BTB/WVIP complex at 4 mg/mL plus 1 microliter of a crystallisation solution consisting of 1 M K2HPO4, 0.7 M NaH2PO4, 75 mM sodium acetate buffer pH 4.5 and 2 % DMSO, against 350 microliter of crystallisation solution. |