7WQH

Crystal structure of HCoV-NL63 main protease with PF07304814

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-20
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.979137
Spacegroup name	P 1 21 1
Unit cell lengths	63.094, 82.794, 64.423
Unit cell angles	90.00, 109.00, 90.00

Refinement procedure

Resolution	37.024 - 2.320
R-factor	0.208654580782
Rwork	0.204
R-free	0.26464
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7e6l
RMSD bond length	0.007
RMSD bond angle	0.901
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.660	2.450
High resolution limit [Å]	2.320	2.320
Rmerge	0.054	0.577
Number of reflections	25391	3867
<I/σ(I)>	7.9
Completeness [%]	93.4
Redundancy	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1M sodium citrate tribasic dihydrate, 16% w/v Polyethylene glycol 3350, pH5.0