5X4P

Crystal structure of the BCL6 BTB domain in complex with Compound 6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2014-12-19
Detector	ADSC QUANTUM 270
Wavelength(s)	0.976
Spacegroup name	P 61 2 2
Unit cell lengths	66.728, 66.728, 155.325
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.000 - 2.060
R-factor	0.19444
Rwork	0.193
R-free	0.21941
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1r28
RMSD bond length	0.010
RMSD bond angle	1.514
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.100
High resolution limit [Å]	2.060	2.060
Number of reflections	13032
<I/σ(I)>	28.5	1.3
Completeness [%]	97.5	86
Redundancy	11.5	8.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	Bis-Tris, potassium/sodium tartrate