5ORB

Crystal Structure of BAZ2B bromodomain in complex with 1-methyl-cyclopentapyrazole compound 30

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	80.906, 96.788, 57.820
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.394 - 2.103
R-factor	0.1893
Rwork	0.188
R-free	0.21820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5dyu
RMSD bond length	0.006
RMSD bond angle	0.758
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.394	48.394	2.169
High resolution limit [Å]	2.103	6.634	2.103
Rmerge	0.082	0.060	0.542
Rpim	0.033	0.026	0.210
Number of reflections	9775
<I/σ(I)>	12.7	26.1	3.9
Completeness [%]	72.1	100	41.6
Redundancy	7.5	7	7.2
CC(1/2)		0.996	0.937

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