5XHE

Crystal structure analysis of the second bromodomain of BRD2 covalently linked to b-mercaptoethanol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	RRCAT INDUS-2 BEAMLINE PX-BL21
Synchrotron site	RRCAT INDUS-2
Beamline	PX-BL21
Temperature [K]	100
Detector technology	CCD
Collection date	2015-07-08
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.90
Spacegroup name	P 2 21 21
Unit cell lengths	32.190, 52.450, 71.870
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.400
R-factor	0.14501
Rwork	0.144
R-free	0.17155
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.268
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.367	1.480
High resolution limit [Å]	1.400	1.400
Rmerge	0.079	0.583
Rmeas	0.086	0.639
Rpim	0.035	0.256
Number of reflections	24042
<I/σ(I)>	12.9	2.9
Completeness [%]	98.3	97
Redundancy	6	6
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	22% PEG 2000, 5mM b-ME, 10% Glycerol, 50mM Tris-Cl