6TOK
Crystal structure of human BCL6 BTB domain in complex with compound 23d
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 | 2017-05-08 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9282 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 68.594, 68.594, 168.727 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 20.850 - 1.430 |
| R-factor | 0.183 |
| Rwork | 0.182 |
| R-free | 0.18700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3bim |
| RMSD bond length | 0.011 |
| RMSD bond angle | 0.970 |
| Data reduction software | DIALS |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.3) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 59.400 | 59.400 | 1.460 |
| High resolution limit [Å] | 1.430 | 7.700 | 1.430 |
| Rmerge | 0.063 | 0.031 | 3.262 |
| Rmeas | 0.065 | 0.033 | 3.427 |
| Rpim | 0.018 | 0.010 | 1.035 |
| Total number of observations | 547510 | 4049 | 23568 |
| Number of reflections | 44308 | 366 | 2200 |
| <I/σ(I)> | 14.6 | 66.7 | 0.7 |
| Completeness [%] | 100.0 | 99.9 | 100 |
| Redundancy | 12.4 | 11.1 | 10.7 |
| CC(1/2) | 0.999 | 0.998 | 0.343 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING 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. |
