1P9U

Coronavirus Main Proteinase (3CLpro) Structure: Basis for Design of anti-SARS Drugs

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X13
Synchrotron site	EMBL/DESY, Hamburg
Beamline	X13
Temperature [K]	100
Detector technology	CCD
Collection date	2000-01-01
Detector	MARRESEARCH
Wavelength(s)	0.802
Spacegroup name	P 1 21 1
Unit cell lengths	72.390, 158.550, 88.200
Unit cell angles	90.00, 94.40, 90.00

Refinement procedure

Resolution	39.640 - 2.370
R-factor	0.2
Rwork	0.191
R-free	0.23400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	24.900 *
Data scaling software	SCALEPACK
Phasing software	CNS (1.1)
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000 *	2.410
High resolution limit [Å]	2.370	2.370
Rmerge	0.080 *	0.280 *
Total number of observations	569126 *
Number of reflections	79667 *
Completeness [%]	99.8 *	98.2
Redundancy	7.1 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.8	277	Ammonium Sulfate, MPD, DDT, Dioxane, HEPES, pH 8.8, VAPOR DIFFUSION, HANGING DROP, temperature 277K