7RV2

Crystal structure of the BCL6 BTB domain in complex with OICR-8828

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	2012-11-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	C 1 2 1
Unit cell lengths	30.825, 72.896, 55.539
Unit cell angles	90.00, 106.58, 90.00

Refinement procedure

Resolution	36.450 - 1.290
R-factor	0.144
Rwork	0.143
R-free	0.15640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1r29
RMSD bond length	0.018
RMSD bond angle	1.690
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122+SVN)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.230	1.360
High resolution limit [Å]	1.290	1.290
Rmerge	0.039	0.483
Rmeas	0.051	0.625
Rpim	0.031	0.393
Number of reflections	29434	4263
<I/σ(I)>	16.6	2.6
Completeness [%]	99.9	99.8
Redundancy	4.3	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.2	292	Co-crystal in Ammonium sulfate, Na Acetate pH 5.2. Crystal soaked in Hepes pH 7.4 before freezing.