3F9E

Crystal Structure of the S139A mutant of SARS-Coronovirus 3C-like Protease

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2008-03-01
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	34.270, 65.979, 128.189
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	14.860 - 2.500
R-factor	0.255
Rwork	0.252
R-free	0.30800
RMSD bond length	0.006
RMSD bond angle	0.933
Data scaling software	d*TREK (7.1SSI)
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	15.000	14.860	2.590
High resolution limit [Å]	2.500	5.310	2.500
Rmerge	0.135	0.055	0.378
Total number of observations		4154	4068
Number of reflections	10488
<I/σ(I)>		12.9	2
Completeness [%]	98.7	96.5	99.9
Redundancy	3.61	3.24	3.79

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	0.1M MES pH 6.0, 10% PEG 6000, 1mM DTT, 5% DMSO, vapor diffusion, hanging drop, temperature 277K