7OKG

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

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	2016-07-03
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.966
Spacegroup name	P 61 2 2
Unit cell lengths	67.239, 67.239, 165.467
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.040 - 1.320
R-factor	0.1697
Rwork	0.169
R-free	0.17960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bim
RMSD bond length	0.008
RMSD bond angle	0.930
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]	41.370	41.370	1.340
High resolution limit [Å]	1.320	7.220	1.320
Rmerge	0.101	0.066	2.268
Rmeas	0.105	0.069	2.375
Rpim	0.030	0.020	0.686
Total number of observations		4172	28760
Number of reflections	53022	431	2508
<I/σ(I)>	13.2	33.7	1.3
Completeness [%]	99.9	99.4	97.8
Redundancy	12.2	9.7	11.5
CC(1/2)	0.999	0.997	0.470

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.