7QT6

Room temperature In-situ SARS-CoV-2 MPRO with bound Z1367324110

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	2020-05-13
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	115.212, 54.779, 45.336
Unit cell angles	90.00, 101.23, 90.00

Refinement procedure

Resolution	44.506 - 2.110
Rwork	0.177
R-free	0.22210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7aeh
RMSD bond length	0.013
RMSD bond angle	1.843
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]	49.310	2.190
High resolution limit [Å]	2.110	2.110
Rmerge	0.170	2.429
Rmeas	0.179	2.551
Rpim	0.053	0.755
Number of reflections	16050	1586
<I/σ(I)>	7.9	1.2
Completeness [%]	99.7
Redundancy	9.8
CC(1/2)	0.996	0.331

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