6FGU

Crystal Structure of BAZ2B bromodomain in complex with 1-methylpyridinone compound 4

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	2017-07-05
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	82.626, 96.163, 57.846
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.313 - 2.050
R-factor	0.2164
Rwork	0.215
R-free	0.24770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5dyu
RMSD bond length	0.007
RMSD bond angle	0.802
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.510	2.110
High resolution limit [Å]	2.050	2.050
Rmerge	0.105	0.821
Rmeas	0.114	0.887
Rpim	0.043	0.332
Number of reflections	14808	1119
<I/σ(I)>	11.6	2.3
Completeness [%]	99.9	99.9
Redundancy	6.9	7
CC(1/2)	0.998	0.915

Crystallization Conditions

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