7RV4

Crystal structure of the BCL6 BTB domain in complex with OICR-9153

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	2012-11-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	C 1 2 1
Unit cell lengths	30.702, 72.781, 55.514
Unit cell angles	90.00, 106.38, 90.00

Refinement procedure

Resolution	30.050 - 1.250
R-factor	0.1204
Rwork	0.119
R-free	0.14740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	IR29
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	53.261	53.261	1.320
High resolution limit [Å]	1.250	3.950	1.250
Rmerge		0.028	0.492
Rmeas	0.052	0.036	0.606
Rpim	0.024	0.017	0.290
Number of reflections	31926	1021	4602
<I/σ(I)>	16.2	19.7	1.5
Completeness [%]	99.0	97.8	98
Redundancy	4.3	4.1	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	292	Cocrystal with 1.2M Ammonium Sulfate, Na. Aceteate pH5. Shifted to 1.5 M Ammonium sulfate 0.1M Hepes 7.4, 20% glycerol prior to paratone and freezing.