6FH7

Crystal Structure of BAZ2B bromodomain in complex with 1-methylpyridinone compound 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00
Spacegroup name	C 2 2 21
Unit cell lengths	79.570, 96.393, 57.952
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.197 - 2.100
R-factor	0.1989
Rwork	0.197
R-free	0.23260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ir5
RMSD bond length	0.007
RMSD bond angle	0.918
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.200	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.063	0.391
Rmeas	0.071	0.439
Rpim	0.026	0.156
Number of reflections	9692	484
<I/σ(I)>	15.2
Completeness [%]	72.4	42.5
Redundancy	7.3	7.8
CC(1/2)	0.999	0.958

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	20% PEG500MME, 2% PEG1000, 2% PEG3350, 10% PEG20000, 2% MPD