5MGG

Crystal Structure of BAZ2B bromodomain in complex with 4-chloropyridine 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	2016-10-05
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.00
Spacegroup name	C 2 2 21
Unit cell lengths	80.702, 96.706, 57.547
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.020 - 2.100
R-factor	0.1852
Rwork	0.183
R-free	0.21940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ir5
RMSD bond length	0.008
RMSD bond angle	1.016
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]	42.170	42.170	2.160
High resolution limit [Å]	2.100	8.910	2.100
Rmerge	0.070	0.026	0.861
Number of reflections	13460
<I/σ(I)>	16.6
Completeness [%]	99.8	98.6	100
Redundancy	6.7	6.2	7.1
CC(1/2)	0.999	0.999	0.858

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%)