7TUQ

Crystal structure of BRD4 bromodomain 1 in complex with monoacetylated SARS-CoV-2 E

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-20
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54
Spacegroup name	C 2 2 21
Unit cell lengths	78.463, 91.392, 100.268
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.580 - 2.680
R-factor	0.222
Rwork	0.216
R-free	0.27600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3jvk
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.580	41.580	2.840
High resolution limit [Å]	2.680	7.900	2.680
Rmerge	0.084	0.024	0.242
Rmeas	0.105	0.030	0.309
Total number of observations	49987
Number of reflections	10335	737	2863
<I/σ(I)>	11.58	30.8	2.72
Completeness [%]	96.4	96.3	89.8
Redundancy	2.637	2.384	2.414
CC(1/2)	0.999	0.999	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	1.5 M ammonium sulfate, 0.1 M Tris, pH 8.5, 12% glycerol