7OKJ

Crystal structure of human BCL6 BTB domain in complex with compound 12c and its enantiomer 12b

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	2016-08-27
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.966
Spacegroup name	P 61 2 2
Unit cell lengths	67.470, 67.470, 165.490
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	58.430 - 1.430
R-factor	0.166
Rwork	0.166
R-free	0.17680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bim
RMSD bond length	0.008
RMSD bond angle	0.950
Data reduction software	XDS
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	BUSTER (2.10.3 (19-MAR-2020))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.430	1.456
High resolution limit [Å]	1.430	1.430
Rmerge	0.093	1.094
Number of reflections	41944	2043
<I/σ(I)>	13.7	2.2
Completeness [%]	100.0
Redundancy	11.1
CC(1/2)	0.999	0.475

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.