9X7F

Crystal structure of PDCoV 3CL protease (3CLpro) in complex with compound 1

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-20
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.97918
Spacegroup name	P 61
Unit cell lengths	123.577, 123.577, 291.312
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	53.510 - 2.640
R-factor	0.2065
Rwork	0.204
R-free	0.24420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.602
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.17.1_3660: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.460	2.780
High resolution limit [Å]	2.640	2.640
Rmerge	0.250	1.773
Rmeas	0.257	1.825
Rpim	0.060	0.432
Total number of observations	1339233	188368
Number of reflections	73713	10692
<I/σ(I)>	11.9	2.5
Completeness [%]	99.9
Redundancy	18.2	17.6
CC(1/2)	0.997	0.853

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.5-2% PEG6000, 100 mM sodium citrate, pH 4.6-5.25