5OR8

Crystal Structure of BAZ2A bromodomain in complex with 1,3-dimethyl-benzimidazolone compound 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-05
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.00
Spacegroup name	P 31 2 1
Unit cell lengths	95.136, 95.136, 32.653
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.195 - 2.400
R-factor	0.207
Rwork	0.205
R-free	0.24270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5mgj
RMSD bond length	0.008
RMSD bond angle	0.873
Data reduction software	XDS (0.5.32)
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.570	47.570	2.490
High resolution limit [Å]	2.400	8.980	2.400
Rmerge	0.258	0.085	1.407
Rmeas	0.272	0.091	1.480
Rpim	0.086	0.030	0.457
Number of reflections	6827	151	710
<I/σ(I)>	8.3
Completeness [%]	99.9	99.5	99.9
Redundancy	9.9	9.4	10.2
CC(1/2)	0.991	0.993	0.723

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	20% PEG3350, 0.2 M MgCl2