7ZWR

Crystal structure of human BCL6 BTB domain in complex with compound 11

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	2016-05-01
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9660
Spacegroup name	P 61 2 2
Unit cell lengths	67.265, 67.265, 164.474
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.430 - 1.470
R-factor	0.172
Rwork	0.171
R-free	0.19000
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 (0.5.25)
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.540	47.540	1.520
High resolution limit [Å]	1.470	5.690	1.470
Rmerge	0.105	0.048	3.615
Rmeas	0.108	0.050	3.718
Rpim	0.025	0.012	0.860
Total number of observations	731044	13308	67217
Number of reflections	38445	820	3666
<I/σ(I)>	16.6	56.9	1
Completeness [%]	100.0	99.9	100
Redundancy	19	16.2	18.3
CC(1/2)	0.999	0.998	0.424

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	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.