5OR9

Crystal Structure of BAZ2B bromodomain in complex with 1-methyl-cyclopentapyrazole compound 13

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)	1.00
Spacegroup name	C 2 2 21
Unit cell lengths	81.444, 96.646, 57.584
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.722 - 2.000
R-factor	0.1885
Rwork	0.187
R-free	0.20840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5dyu
RMSD bond length	0.006
RMSD bond angle	0.800
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.320	48.320	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.078	0.036	0.668
Rmeas	0.084	0.039	0.717
Rpim	0.031	0.014	0.258
Number of reflections	15678	208	1149
<I/σ(I)>	14.5
Completeness [%]	99.7	98.5	99.3
Redundancy	7.2	6.7	7.5
CC(1/2)	0.999	0.999	0.953

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