1UK4

Crystal structure of SARS Coronavirus Main Proteinase (3CLpro) Complexed With An Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BSRF BEAMLINE 3W1A
Synchrotron site	BSRF
Beamline	3W1A
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2003-07-16
Detector	MARRESEARCH
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	52.633, 97.735, 67.931
Unit cell angles	90.00, 102.79, 90.00

Refinement procedure

Resolution	50.000 * - 2.500
R-factor	0.229
Rwork	0.213
R-free	0.26400 *
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008 *
RMSD bond angle	1.400 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.540
High resolution limit [Å]	2.500	2.500 *
Rmerge	0.104 *	0.444 *
Total number of observations	78378 *
Number of reflections	22614 *
Completeness [%]	98.4 *	96.3 *
Redundancy	4.2 *	4.1 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	18 *	PEG 6000, MES, DMSO, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG6000	2 (%)
2	1	reservoir	DMSO	3 (%)
3	1	reservoir	dithiothreitol	1 (mM)
4	1	reservoir	MES	0.1 (M)	pH6.0
5	1	drop	protein	5 (mg/ml)