7V1U

Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor ZJ12

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	193
Detector technology	PIXEL
Collection date	2021-07-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97852
Spacegroup name	P 21 21 21
Unit cell lengths	35.730, 46.810, 77.380
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.050 - 1.820
R-factor	0.195
Rwork	0.192
R-free	0.25900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5z1s
RMSD bond length	0.020
RMSD bond angle	2.121
Data reduction software	iMOSFLM
Data scaling software	Aimless (0.5.32)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.050	1.860
High resolution limit [Å]	1.820	1.820
Rmerge	0.090	0.192
Rmeas	0.096	0.205
Rpim	0.034	0.070
Total number of observations	99072
Number of reflections	12201	707
<I/σ(I)>	13.9
Completeness [%]	99.9	99.9
Redundancy	8.1	8.5
CC(1/2)	0.997	0.990

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	30% PEG5000, 0.2M (NH4)2SO4, 0.1M MES monohydrate, PH6.5