2Q6G

Crystal structure of SARS-CoV main protease H41A mutant in complex with an N-terminal substrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	2005-03-18
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	51.982, 95.829, 67.718
Unit cell angles	90.00, 102.92, 90.00

Refinement procedure

Resolution	30.000 - 2.500
Rwork	0.199
R-free	0.26700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1uk2
RMSD bond length	0.007
RMSD bond angle	1.390
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.106	0.474
Number of reflections	25190
<I/σ(I)>		2.5
Completeness [%]	99.8	99.9
Redundancy	3.3	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	291	2% polyethylene glycol (PEG) 6000 3% DMSO 1 mM DTT 0.1 M [2-(N-morpholino) ethanesulfonic acid] (Mes) buffer (pH 6.0). The 11-mer peptidyl substrate with sequence TSAVLQSGFRK was dissolved in 7.5% PEG 6000, 6% DMSO, and 0.1MMes (pH 6.0) with a concentration of 20 mM. A 3 l aliquot of such solution was added to the drop and the crystals were soaked for 8 days., VAPOR DIFFUSION, HANGING DROP, temperature 291K