6FGG

Crystal Structure of BAZ2A bromodomain in complex with 1-methylpyridinone compound 5

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	C 2 2 21
Unit cell lengths	55.408, 62.566, 69.387
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.480 - 1.100
R-factor	0.1473
Rwork	0.147
R-free	0.15480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5mgj
RMSD bond length	0.007
RMSD bond angle	0.990
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]	41.480	41.480	1.120
High resolution limit [Å]	1.100	6.020	1.100
Rmerge	0.040	0.027	0.375
Rmeas	0.042	0.028	0.400
Rpim	0.012	0.008	0.136
Number of reflections	49126	352	2298
<I/σ(I)>	30.5
Completeness [%]	99.8	99.6	96.3
Redundancy	12.3	12	8.3
CC(1/2)	1.000	0.999	0.953

Crystallization Conditions

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