5E73

Crystal Structure of BAZ2B bromodomain in complex with acetylindole compound UZH47

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	2015-05-05
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.915
Spacegroup name	C 2 2 21
Unit cell lengths	83.175, 96.477, 57.727
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.743 - 1.710
R-factor	0.1915
Rwork	0.190
R-free	0.21070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ir5
RMSD bond length	0.007
RMSD bond angle	1.096
Data reduction software	XDS
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.560	42.560	1.740
High resolution limit [Å]	1.710	9.050	1.710
Rmerge	0.049	0.018	0.858
Rpim	0.026	0.009	0.467
Total number of observations	110426	866	5827
Number of reflections	25278
<I/σ(I)>	15.6	46	1.9
Completeness [%]	99.2	98.3	100
Redundancy	4.4	4.2	4.4
CC(1/2)	0.999	0.999	0.774

Crystallization Conditions

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