6TOH

Crystal structure of human BCL6 BTB domain in complex with compound 6

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	2015-08-07
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9660
Spacegroup name	P 61 2 2
Unit cell lengths	67.785, 67.785, 165.983
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.930 - 1.580
R-factor	0.174
Rwork	0.173
R-free	0.19700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bim
RMSD bond length	0.010
RMSD bond angle	0.980
Data reduction software	XDS
Data scaling software	Aimless (0.5.26)
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.930	47.930	1.640
High resolution limit [Å]	1.580	6.120	1.580
Rmerge	0.074	0.044	2.168
Rmeas	0.076	0.046	2.225
Rpim	0.018	0.011	0.498
Total number of observations	598830	10646	59229
Number of reflections	31907	686	3048
<I/σ(I)>	21	59	1.7
Completeness [%]	100.0	99.8	100
Redundancy	18.8	15.5	19.4
CC(1/2)	0.999	0.999	0.677

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	2 microlitre 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.