7Q7T
Crystal structure of human BCL6 BTB domain in complex with compound 7
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-04-29 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9282 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 68.568, 68.568, 167.254 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 48.420 - 1.460 |
| R-factor | 0.1962 |
| Rwork | 0.195 |
| R-free | 0.21260 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3bim |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.840 |
| Data reduction software | DIALS |
| Data scaling software | Aimless (0.5.14) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.4 (24-FEB-2021)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.420 | 48.420 | 1.480 |
| High resolution limit [Å] | 1.460 | 8.000 | 1.460 |
| Rmerge | 0.061 | 0.018 | 2.342 |
| Rmeas | 0.063 | 0.019 | 2.439 |
| Rpim | 0.018 | 0.006 | 0.676 |
| Total number of observations | 512195 | 3552 | 25752 |
| Number of reflections | 41379 | 342 | 2005 |
| <I/σ(I)> | 17.1 | 88.7 | 1.1 |
| Completeness [%] | 100.0 | 99.6 | 99.9 |
| Redundancy | 12.4 | 10.4 | 12.8 |
| CC(1/2) | 1.000 | 1.000 | 0.541 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 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. |
