7QT8

Room temperature In-situ SARS-CoV-2 MPRO with bound ABT-957

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	298
Detector technology	PIXEL
Collection date	2020-07-02
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	45.245, 54.673, 116.578
Unit cell angles	90.00, 100.39, 90.00

Refinement procedure

Resolution	49.370 - 2.010
Rwork	0.204
R-free	0.23650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7aeh
RMSD bond length	0.012
RMSD bond angle	1.752
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.370	2.080
High resolution limit [Å]	2.010	2.010
Rmerge	0.170	1.956
Rmeas	0.184	2.110
Rpim	0.067	0.767
Number of reflections	37088	1277
<I/σ(I)>	9.9
Completeness [%]	95.2	99.6
Redundancy	7	7
CC(1/2)	0.994	0.425

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	293	11% (v/v) PEG 4K, 5% (v/v) DMSO, 0.1 M MES pH 6.5