3RCW

Crystal Structure of the bromodomain of human BRD1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-02-13
Detector	PSI PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	P 1
Unit cell lengths	43.137, 51.245, 130.626
Unit cell angles	100.61, 90.75, 93.89

Refinement procedure

Resolution	19.850 - 2.210
R-factor	0.2087
Rwork	0.206
R-free	0.27510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Ensemble of 3HME 2mb3 2oss 2OIO 2grc 2oo1 3dai 3d7c 3dwy
RMSD bond length	0.015
RMSD bond angle	1.430
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.892	19.892	2.330
High resolution limit [Å]	2.210	6.990	2.210
Rmerge	0.057	0.024	0.418
Total number of observations		3182	15955
Number of reflections	53142
<I/σ(I)>	9.6	22.8	1.9
Completeness [%]	96.7	92.3	96.8
Redundancy	2	2	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.8	277	32.5% PEG3350, 5% EtGly, 0.1M Acetate, pH 4.8, VAPOR DIFFUSION, SITTING DROP, temperature 277K