5E74

Crystal Structure of BAZ2B bromodomain in complex with acetylindole compound UZH50

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-07-06
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9794
Spacegroup name	C 2 2 21
Unit cell lengths	80.649, 96.580, 57.914
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.290 - 1.783
R-factor	0.1859
Rwork	0.185
R-free	0.21090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ir5
RMSD bond length	0.007
RMSD bond angle	1.137
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]	48.290	48.290	1.820
High resolution limit [Å]	1.780	9.090	1.780
Rmerge	0.042	0.016	0.548
Rpim	0.015	0.006	0.205
Total number of observations	183762	1583	8257
Number of reflections	21825
<I/σ(I)>	28.5	82.2	3.6
Completeness [%]	99.3	99.4	90.4
Redundancy	8.4	7.8	7.5
CC(1/2)	1.000	1.000	0.961

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%)