7TV0

Crystal structure of BRD4 bromodomain 1 in complex with dual-acetylated 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	2022-01-14
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	49.320, 96.220, 78.950
Unit cell angles	90.00, 94.37, 90.00

Refinement procedure

Resolution	34.390 - 2.600
R-factor	0.2472
Rwork	0.243
R-free	0.29220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3uvw
RMSD bond length	0.004
RMSD bond angle	0.730
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]	48.100	48.100	2.600
High resolution limit [Å]	2.500	9.010	2.500
Rmerge	0.159	0.061	0.867
Rmeas	0.198	0.077	1.135
Rpim	0.116	0.046	0.722
Total number of observations	66996	1313	5006
Number of reflections	24678	530	2546
<I/σ(I)>	5.6	12.3	1.2
Completeness [%]	96.9	93.7	89.3
Redundancy	2.7	2.5	2
CC(1/2)	0.974	0.989	0.392

Crystallization Conditions

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