6G0S

Crystal Structure of the first bromodomain of human BRD4 in complex with an acetylated SIRT7 peptide (K272ac/K275ac)

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	2016-04-28
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	42.393, 59.376, 106.017
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.800 - 1.480
R-factor	0.1786
Rwork	0.177
R-free	0.20950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Ensemble of 2OSS 2ouo 2grc 2oo1 3dai 3d7c 3dwy
RMSD bond length	0.015
RMSD bond angle	1.654
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.5.7)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	51.805	51.805	1.550
High resolution limit [Å]	1.475	4.660	1.480
Rmerge		0.035	0.955
Rmeas	0.084	0.038	1.031
Rpim	0.031	0.015	0.385
Total number of observations	328804
Number of reflections	45984	1621	6634
<I/σ(I)>	14.5	14.3	0.8
Completeness [%]	100.0	99.7	100
Redundancy	7.2	6.5	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	20.0 % PEG3350 10.0 % EtGly 0.1 M bis-tris-propane pH 8.5 0.2M NaOOCCH3