7OKG
Crystal structure of human BCL6 BTB domain in complex with compound 8e
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE MASSIF-1 |
Synchrotron site | ESRF |
Beamline | MASSIF-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-07-03 |
Detector | DECTRIS PILATUS3 2M |
Wavelength(s) | 0.966 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 67.239, 67.239, 165.467 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 40.040 - 1.320 |
R-factor | 0.1697 |
Rwork | 0.169 |
R-free | 0.17960 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3bim |
RMSD bond length | 0.008 |
RMSD bond angle | 0.930 |
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] | 41.370 | 41.370 | 1.340 |
High resolution limit [Å] | 1.320 | 7.220 | 1.320 |
Rmerge | 0.101 | 0.066 | 2.268 |
Rmeas | 0.105 | 0.069 | 2.375 |
Rpim | 0.030 | 0.020 | 0.686 |
Total number of observations | 4172 | 28760 | |
Number of reflections | 53022 | 431 | 2508 |
<I/σ(I)> | 13.2 | 33.7 | 1.3 |
Completeness [%] | 99.9 | 99.4 | 97.8 |
Redundancy | 12.2 | 9.7 | 11.5 |
CC(1/2) | 0.999 | 0.997 | 0.470 |
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. |