7VLQ

Crystal structure of SARS-Cov-2 main protease in complex with PF07321332 in spacegroup P212121

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2021-09-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	67.854, 102.016, 103.270
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.635 - 1.939
R-factor	0.200980762305
Rwork	0.200
R-free	0.22846
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ca8
RMSD bond length	0.009
RMSD bond angle	0.950
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.635	2.040
High resolution limit [Å]	1.939	1.940
Rmerge	0.034	0.681
Number of reflections	51490	7745
<I/σ(I)>	15.3
Completeness [%]	95.5
Redundancy	7.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1M HEPES 7.5, 20% PEG 10000