7RV5

Crystal structure of the BCL6 BTB domain in complex with OICR-9287

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-08-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	C 1 2 1
Unit cell lengths	30.620, 72.198, 55.079
Unit cell angles	90.00, 105.97, 90.00

Refinement procedure

Resolution	36.100 - 2.210
R-factor	0.1688
Rwork	0.163
R-free	0.22590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1r29
RMSD bond length	0.013
RMSD bond angle	1.235
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122+SVN)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.950	2.370
High resolution limit [Å]	2.210	2.210
Rmerge	0.094	0.483
Rmeas	0.131	0.665
Rpim	0.090	0.456
Number of reflections	5769	1019
<I/σ(I)>	9	2.1
Completeness [%]	99.6
Redundancy	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6.5	292	Precipitant solution was 16-20% PEG 8K in 0.1M pH 6.5 Hepes buffer, 50 mM CaCl2 with microseeding. Crystals were soaked in 0.1M Hepes 7.4, 20% PEG 8K, 25% glycerol 0.5 mM ligand prior to passage through paratone and freezing. Crystals grew as large doubly birefringent rods which were gently crushed. Singly birefringent pieces were selected for data collection.