7V1T

A dual Inhibitor Against Main Protease

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-06-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9785
Spacegroup name	C 1 2 1
Unit cell lengths	115.030, 53.680, 44.860
Unit cell angles	90.00, 101.68, 90.00

Refinement procedure

Resolution	31.670 - 2.562
R-factor	0.1919
Rwork	0.186
R-free	0.24500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y2e
Data reduction software	HKL-2000
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.460	48.460	2.630
High resolution limit [Å]	2.560	11.460	2.560
Rmerge	0.091	0.046	0.659
Rmeas	0.098	0.051	0.714
Rpim	0.038	0.021	0.271
Total number of observations	57669	536	4345
Number of reflections	8663	95	649
<I/σ(I)>	14.3	28.1	3
Completeness [%]	99.2	90.4	99.1
Redundancy	6.7	5.6	6.7
CC(1/2)	0.997	0.997	0.818

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		289	0.1M BIS-TRIS pH 6.5, 20% PEG 1500