4J3I

X-ray crystal structure of bromodomain complex to 1.24 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2011-04-22
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.075
Spacegroup name	P 21 21 21
Unit cell lengths	37.278, 44.623, 78.064
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.370 - 1.240
R-factor	0.1147
Rwork	0.113
R-free	0.14470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mxf
RMSD bond length	0.025
RMSD bond angle	2.209
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.280
High resolution limit [Å]	1.240	2.670	1.240
Rmerge	0.053	0.037	0.244
Number of reflections	37571
<I/σ(I)>	9.8
Completeness [%]	99.7	97.9	100
Redundancy	3.9	3.9	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	25% (W/V) PEG 3350, 0.1 M BIS-TRIS, 0.2 M LITHIUM SULFATE, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K