6FGH

Crystal Structure of BAZ2A bromodomain in complex with 3-amino-2-methylpyridine derivative 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	2016-05-05
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	1.00
Spacegroup name	P 31 2 1
Unit cell lengths	95.278, 95.278, 33.040
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.257 - 2.100
R-factor	0.1907
Rwork	0.189
R-free	0.21550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5mgj
RMSD bond length	0.006
RMSD bond angle	0.780
Data reduction software	XDS
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.640	47.640	2.160
High resolution limit [Å]	2.100	8.910	2.100
Rmerge	0.146	0.049	1.208
Rmeas	0.154	0.052	1.270
Rpim	0.049	0.017	0.390
Number of reflections	10275	157	816
<I/σ(I)>	13.2
Completeness [%]	99.9	99.5	100
Redundancy	9.8	9.3	10.4
CC(1/2)	0.997	0.997	0.783

Crystallization Conditions

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