4ZRO

2.1 A X-Ray Structure of FIPV-3CLpro bound to covalent inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2015-02-18
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.987
Spacegroup name	P 21 21 21
Unit cell lengths	100.449, 101.896, 110.158
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.641 - 2.057
R-factor	0.1721
Rwork	0.170
R-free	0.23090
RMSD bond length	0.008
RMSD bond angle	1.176
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.140
High resolution limit [Å]	2.057	5.700	2.100
Rmerge	0.105	0.051	0.761
Rmeas	0.112	0.054	0.814
Rpim	0.040	0.020	0.288
Total number of observations	525235
Number of reflections	70555
<I/σ(I)>	8.4
Completeness [%]	100.0	99.8	99.9
Redundancy	7.9	7.2	7.8
CC(1/2)		0.998	0.868

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	0.05 M LiCl, 0.1 M Tris pH 8.5, 32% PEG-4000, cryo-protected with 15% MPD