6FGF

Crystal Structure of BAZ2A bromodomain in complex with 1-methylpyridinone compound 2

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	95.339, 95.339, 32.546
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.283 - 2.801
R-factor	0.2207
Rwork	0.219
R-free	0.25620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5mgj
RMSD bond length	0.003
RMSD bond angle	0.600
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.670	47.670	2.950
High resolution limit [Å]	2.800	8.860	2.800
Rmerge	0.335	0.143	1.081
Rmeas	0.363	0.155	1.177
Rpim	0.138	0.059	0.457
Number of reflections	4348	157	632
<I/σ(I)>	4.9
Completeness [%]	100.0	99	100
Redundancy	6.7	6.6	6.4
CC(1/2)	0.969	0.991	0.588

Crystallization Conditions

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