7OKM
Crystal structure of human BCL6 BTB domain in complex with compound 13g
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 | 68.490, 68.490, 167.476 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 40.650 - 1.480 |
| R-factor | 0.188 |
| Rwork | 0.187 |
| R-free | 0.20600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3bim |
| RMSD bond length | 0.011 |
| RMSD bond angle | 0.910 |
| Data reduction software | DIALS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.3) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.400 | 48.400 | 1.510 |
| High resolution limit [Å] | 1.480 | 8.110 | 1.480 |
| Rmerge | 0.065 | 0.016 | 2.732 |
| Rmeas | 0.067 | 0.017 | 2.861 |
| Rpim | 0.019 | 0.005 | 0.840 |
| Total number of observations | 485875 | 3475 | 22003 |
| Number of reflections | 39743 | 335 | 1924 |
| <I/σ(I)> | 15.5 | 71.5 | 0.9 |
| Completeness [%] | 100.0 | 99.6 | 99.9 |
| Redundancy | 12.2 | 10.4 | 11.4 |
| CC(1/2) | 1.000 | 1.000 | 0.472 |
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. |
