5MGL

Crystal Structure of BAZ2A 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	P 31 2 1
Unit cell lengths	95.550, 95.550, 32.840
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	27.063 - 2.651
R-factor	0.2155
Rwork	0.213
R-free	0.25270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lz2
RMSD bond length	0.002
RMSD bond angle	0.611
Data reduction software	MOSFLM
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]	27.063	27.060	2.780
High resolution limit [Å]	2.650	8.790	2.650
Rmerge	0.268	0.119	0.936
Number of reflections	5180
<I/σ(I)>	7
Completeness [%]	99.9	96.9	100
Redundancy	9.6	10.3	8.2
CC(1/2)	0.979	0.996	0.741

Crystallization Conditions

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