6FGT

Crystal Structure of BAZ2B bromodomain in complex with 1-methylpyridinone compound 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	2017-07-05
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	81.607, 95.970, 57.693
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.803 - 2.000
R-factor	0.2154
Rwork	0.214
R-free	0.23880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5dyu
RMSD bond length	0.006
RMSD bond angle	0.869
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]	42.290	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.061	0.420
Rmeas	0.066	0.451
Rpim	0.024	0.162
Number of reflections	15653	1148
<I/σ(I)>	17.2	3.5
Completeness [%]	99.8	100
Redundancy	7	7.5
CC(1/2)		0.983

Crystallization Conditions

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