7ZWX

Crystal structure of human BCL6 BTB domain in complex with compound 19

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	2016-06-27
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9660
Spacegroup name	P 61 2 2
Unit cell lengths	67.252, 67.252, 165.146
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 1.380
R-factor	0.173
Rwork	0.172
R-free	0.18900
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 (0.5.27)
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.590	47.590	1.430
High resolution limit [Å]	1.380	5.340	1.380
Rmerge	0.148	0.062	3.390
Rmeas	0.152	0.064	3.482
Rpim	0.035	0.015	0.790
Total number of observations	875752	16425	85894
Number of reflections	46419	978	4460
<I/σ(I)>	11.3	39	1
Completeness [%]	100.0	99.9	100
Redundancy	18.9	16.8	19.3
CC(1/2)	0.999	0.996	0.460

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.