7OKK

Crystal structure of human BCL6 BTB domain in complex with compound 12e

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-X
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-08-12
Detector	DECTRIS PILATUS 300K
Wavelength(s)	1.5419
Spacegroup name	P 61 2 2
Unit cell lengths	67.351, 67.351, 164.498
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.580 - 2.050
R-factor	0.1989
Rwork	0.198
R-free	0.22370
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	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	BUSTER (2.10.3 (18-SEP-2020))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.580	47.580	2.110
High resolution limit [Å]	2.050	8.940	2.050
Rmerge	0.261	0.070	1.891
Rmeas	0.276	0.073	2.066
Rpim	0.087	0.022	0.814
Total number of observations	147596	2137	6799
Number of reflections	14393	242	1070
<I/σ(I)>	8.2	22.4	1.4
Completeness [%]	98.7	99.4	97.1
Redundancy	10.3	8.8	6.4
CC(1/2)	0.982	0.998	0.364

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.