7RV3

Crystal structure of the BCL6 BTB domain in complex with OICR-9124

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	2013-02-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	C 1 2 1
Unit cell lengths	30.452, 72.292, 55.154
Unit cell angles	90.00, 105.26, 90.00

Refinement procedure

Resolution	36.150 - 1.350
R-factor	0.1604
Rwork	0.159
R-free	0.18600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1r29
RMSD bond length	0.011
RMSD bond angle	1.212
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]	53.210	1.430
High resolution limit [Å]	1.350	1.350
Rmerge	0.042	0.314
Rmeas	0.057	0.427
Rpim	0.039	0.288
Number of reflections	24306	3587
<I/σ(I)>	14	2.5
Completeness [%]	97.2	99.2
Redundancy	3.2	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	292	Co-crystal grown from Ammonium sulfate with Bis-Tris buffer pH 8.8. Shifted to Hepes 7.4 before freezing