5VBQ

CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRDT IN COMPLEX WITH BI2536

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2016-02-17
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.00
Spacegroup name	P 1 21 1
Unit cell lengths	65.590, 31.000, 69.470
Unit cell angles	90.00, 96.90, 90.00

Refinement procedure

Resolution	34.484 - 1.650
Rwork	0.143
R-free	0.17180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kcx
RMSD bond length	0.010
RMSD bond angle	1.397
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.484	34.484	1.690
High resolution limit [Å]	1.650	7.380	1.650
Rmerge	0.052	0.035	0.395
Rmeas	0.061	0.042	0.464
Number of reflections	33699	414	2482
<I/σ(I)>	17.23	32.52	4.95
Completeness [%]	99.1	96.1	99.4
Redundancy	3.662	3.087	3.658
CC(1/2)	0.998	0.996	0.885

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	8 MG/ML BRDT, 25MM HEPES PH 7.5, 75MM SODIUM CHLORIDE, 0.5MM DTT, 50MM MES PH 6.5, 0.1M AMMONIUM, SULFATE, 15% PEG MME 5,000, 10% DMSO, 1 MM BI2536