7AJN

Crystal Structure of the first bromodomain of BRD4 in complex with a BzD ligand

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	2020-02-02
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97625
Spacegroup name	P 21 21 21
Unit cell lengths	37.265, 44.706, 78.742
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.910 - 1.480
R-factor	0.1672
Rwork	0.166
R-free	0.19040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oss
RMSD bond length	0.017
RMSD bond angle	2.183
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	78.742	78.742	1.560
High resolution limit [Å]	1.480	4.680	1.480
Rmerge		0.052	1.522
Rmeas	0.139	0.054	1.583
Rpim	0.039	0.016	0.433
Total number of observations	264446	9416	43005
Number of reflections	20753	819	3255
<I/σ(I)>	12.1	35.8	2
Completeness [%]	91.5	99.9	100
Redundancy	12.7	11.5	13.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	30% PEG1000 0.1M MIB pH 7.0