5L8T

Crystal Structure of BAZ2B bromodomain in complex with 3-amino-2-methylpyridine derivative 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	2016-05-05
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	80.827, 96.382, 57.663
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.190 - 1.850
R-factor	0.1888
Rwork	0.188
R-free	0.20920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ir5
RMSD bond length	0.006
RMSD bond angle	1.069
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.190	48.190	1.890
High resolution limit [Å]	1.850	9.060	1.850
Rmerge	0.045	0.024	0.824
Number of reflections	19481
<I/σ(I)>	21.3
Completeness [%]	99.6	97	99.8
Redundancy	6.4	5.9	6.1
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	PEG500MME (20%), PEG1000 (2%), PEG3350 (2%), PEG20000 (10%), MPD (2%)