6DUV

Crystal structure of the second bromodomain of human BRD4 in complex with MS417 inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X6A
Synchrotron site	NSLS
Beamline	X6A
Temperature [K]	100
Detector technology	CCD
Collection date	2013-02-19
Detector	ADSC QUANTUM 270
Wavelength(s)	1.0
Spacegroup name	P 31 2 1
Unit cell lengths	74.580, 74.580, 111.470
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.196 - 1.800
R-factor	0.1616
Rwork	0.160
R-free	0.18800
RMSD bond length	0.007
RMSD bond angle	1.625
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	64.588	42.196	1.900
High resolution limit [Å]	1.800	5.690	1.800
Rmerge		0.030	0.502
Rmeas	0.071	0.032	0.545
Rpim	0.022	0.010	0.206
Total number of observations	327247	11129	27575
Number of reflections	33150	1189	4230
<I/σ(I)>	20.8	44.9	3.3
Completeness [%]	97.8	99.7	86.8
Redundancy	9.9	9.4	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	10.5	290	2.0 Ammonium Sulfate, 0.2 M Lithium Sulfate, CAPS pH10.5