5MGF

Crystal Structure of BAZ2B bromodomain in complex with 4-propionyl-pyrrole 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	2016-07-08
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.00
Spacegroup name	C 2 2 21
Unit cell lengths	81.118, 96.103, 57.480
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.148 - 1.900
R-factor	0.1784
Rwork	0.177
R-free	0.20070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ir5
RMSD bond length	0.007
RMSD bond angle	1.058
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]	42.150	42.150	1.940
High resolution limit [Å]	1.900	9.110	1.900
Rmerge	0.048	0.024	0.732
Number of reflections	18063
<I/σ(I)>	23
Completeness [%]	99.9	99.2	99.7
Redundancy	7.2	6.6	7.3
CC(1/2)	0.999	0.999	0.912

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%)