7OKH

Crystal structure of human BCL6 BTB domain in complex with compound 8f

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-06-16
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.996
Spacegroup name	P 61 2 2
Unit cell lengths	67.579, 67.579, 165.614
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.160 - 1.520
R-factor	0.181
Rwork	0.181
R-free	0.19400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bim
RMSD bond length	0.010
RMSD bond angle	0.940
Data reduction software	XDS
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]	41.400	41.400	1.550
High resolution limit [Å]	1.520	8.330	1.520
Rmerge	0.197	0.079	2.801
Rmeas	0.204	0.083	2.911
Rpim	0.055	0.024	0.788
Total number of observations	481188	3144	22732
Number of reflections	35422	297	1701
<I/σ(I)>	10.9	29.3	1.2
Completeness [%]	100.0	99.3	100
Redundancy	13.6	10.6	13.4
CC(1/2)	0.997	0.996	0.553

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.