5L97

Crystal Structure of BAZ2B bromodomain in complex with 3-amino-2-methylpyridine derivative 3

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	81.807, 96.716, 57.640
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.358 - 2.050
R-factor	0.1844
Rwork	0.183
R-free	0.21140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ir5
RMSD bond length	0.007
RMSD bond angle	1.125
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]	48.360	48.360	2.110
High resolution limit [Å]	2.050	8.940	2.050
Rmerge	0.087	0.028	0.682
Rmeas	0.095
Rpim	0.037
Total number of observations	93132
Number of reflections	14688
<I/σ(I)>	14.1
Completeness [%]	99.8	99.3	99.6
Redundancy	6.3	5.9	6.5
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%)