1P9S

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2000-01-01
Detector	MARRESEARCH
Wavelength(s)	0.9801
Spacegroup name	P 1 21 1
Unit cell lengths	53.356, 76.240, 73.477
Unit cell angles	90.00, 103.70, 90.00

Refinement procedure

Resolution	70.700 * - 2.540
R-factor	0.20068
Rwork	0.196
R-free	0.28000 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1lvo
RMSD bond length	0.020
RMSD bond angle	1.800 *
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	70.700 *
High resolution limit [Å]	2.540	2.540 *
Rmerge	0.142	0.412 *
Total number of observations	216984 *
Number of reflections	17709
<I/σ(I)>	9.1
Completeness [%]	98.2 *
Redundancy	12.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8 *	10 *	PEG 10000, 1,6-hexanediol, DTT, HEPES, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 283K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	7.1 (mg/ml)
10	1	reservoir	dithiothreitol	5 (mM)
11	1	reservoir	dioxane	12 (%)
12	1	reservoir	HEPES	100 (mM)	pH8.5
2	1	drop	Tris-HCl	11 (mM)	pH8.0
3	1	drop		200 (mM)
4	1	drop	EDTA	0.1 (mM)
5	1	drop	dithiothreitol	1 (mM)
6	1	drop	1,6-hexanediol	1 (%)
7	1	drop	PEG10000	10 (%)
8	1	reservoir	PEG10000	20 (%)
9	1	reservoir	1,6-hexanediol	2 (%)