7QT7

Room temperature In-situ SARS-CoV-2 MPRO with bound Z4439011520

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	2020-05-06
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	115.692, 54.474, 45.251
Unit cell angles	90.00, 101.70, 90.00

Refinement procedure

Resolution	44.350 - 2.250
Rwork	0.163
R-free	0.21630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7aeh
RMSD bond length	0.011
RMSD bond angle	1.810
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]	44.350	2.330
High resolution limit [Å]	2.250	2.250
Rmerge	0.162	1.538
Rmeas	0.174	1.652
Rpim	0.061	0.577
Number of reflections	12607	1272
<I/σ(I)>	8.9	1.1
Completeness [%]	95.2
Redundancy	7.2
CC(1/2)	0.987	0.311

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	298	11% (v/v) PEG 4K, 5% (v/v) DMSO, 0.1 M MES pH 6.5