4FLP

Crystal Structure of the first bromodomain of human BRDT in complex with the inhibitor JQ1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	CCD
Collection date	2011-01-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9763
Spacegroup name	P 21 2 21
Unit cell lengths	37.400, 57.420, 128.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.840 - 2.230
R-factor	0.21343
Rwork	0.211
R-free	0.25487
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Ensemble of 2RFJ 2oss 2ouo 2grc 2oo1 3dai 3d7c 3dwy
RMSD bond length	0.015
RMSD bond angle	1.660
Data reduction software	MOSFLM
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]	37.400	37.400	2.320
High resolution limit [Å]	2.200	6.960	2.200
Rmerge	0.110	0.067	0.655
Number of reflections	14655
<I/σ(I)>	7.2	6.9	1.1
Completeness [%]	99.5	96.4	99.9
Redundancy	3.4	3	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	277	0.1M BisTris propane pH 8.0, 0.15M KSCN, 25% PEG3350, 10% EtGly , VAPOR DIFFUSION, SITTING DROP, temperature 277K