7ZWO

Crystal structure of human BCL6 BTB domain in complex with compound 2

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	2016-07-27
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9660
Spacegroup name	P 61 2 2
Unit cell lengths	67.190, 67.190, 165.735
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.030 - 1.390
R-factor	0.168
Rwork	0.167
R-free	0.18300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bim
RMSD bond length	0.010
RMSD bond angle	1.030
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]	47.620	47.620	1.440
High resolution limit [Å]	1.390	5.380	1.390
Rmerge	0.126	0.055	2.373
Rmeas	0.130	0.056	2.437
Rpim	0.030	0.014	0.550
Total number of observations	858182	15454	84534
Number of reflections	45535	960	4374
<I/σ(I)>	14.5	43.7	1.5
Completeness [%]	100.0	99.9	100
Redundancy	18.8	16.1	19.3
CC(1/2)	0.999	0.999	0.558

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.