1LVO

Structure of coronavirus main proteinase reveals combination of a chymotrypsin fold with an extra alpha-helical domain

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE BW7A
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	BW7A
Temperature [K]	100
Detector technology	CCD
Collection date	2000-09-16
Detector	MARRESEARCH
Wavelength(s)	0.97487, 0.97845, 0.97848, 0.97864, 0.97874, 0.95583, 0.9080, 1.0022
Spacegroup name	P 1 21 1
Unit cell lengths	72.820, 160.130, 88.960
Unit cell angles	90.00, 94.30, 90.00

Refinement procedure

Resolution	50.000 * - 1.960
R-factor	0.21
Rwork	0.210
R-free	0.25600
Structure solution method	MAD
RMSD bond length	0.017
RMSD bond angle	25.700 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SnB (v2.0)
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.980
High resolution limit [Å]	1.960	1.950
Rmerge	0.042	0.221 *
Number of reflections	134114
<I/σ(I)>	13.54	2.43
Completeness [%]	98.9 *	97 *
Redundancy	5.4 *	2.9 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5 *	4 *	ammonium sulphate, MPD, dioxane, hepes, pH 8.8, VAPOR DIFFUSION, HANGING DROP, temperature 278K
1	VAPOR DIFFUSION, HANGING DROP	7.5 *	4 *	ammonium sulphate, MPD, dioxane, hepes, pH 8.8, VAPOR DIFFUSION, HANGING DROP, temperature 278K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	12.5 (mg/ml)
10	1	reservoir	dioxane	4 (%)
2	1	drop	Tris-HCl	12 (mM)	pH7.5
3	1	drop		120 (mM)
4	1	drop	dithiothreitol	1 (mM)
5	1	drop	EDTA	0.1 (mM)
6	1	reservoir	HEPES	100 (mM)	pH8.8
7	1	reservoir	ammonium sulfate	1.8 (M)
8	1	reservoir	MPD	6 (%)
9	1	reservoir	dithiothreitol	5 (mM)