7OKF

Crystal structure of human BCL6 BTB domain in complex with compound 8c

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-X
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-07-07
Detector	DECTRIS PILATUS 300K
Wavelength(s)	1.5419
Spacegroup name	P 61 2 2
Unit cell lengths	67.270, 67.270, 165.417
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.630 - 1.600
R-factor	0.167
Rwork	0.167
R-free	0.17800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bim
RMSD bond length	0.010
RMSD bond angle	0.950
Data reduction software	DIALS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.720	33.720	1.630
High resolution limit [Å]	1.600	8.620	1.600
Rmerge	0.099	0.037	1.396
Rmeas	0.102	0.038	1.483
Rpim	0.025	0.008	0.496
Total number of observations	435154	4525	13290
Number of reflections	30154	249	1500
<I/σ(I)>	16.5	53.9	1.6
Completeness [%]	99.9	98.8	99.5
Redundancy	14.4	18.2	8.9
CC(1/2)	0.998	0.999	0.409

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.