2QCY

Crystal Structure of a monomeric form of Severe Acute Respiratory Syndrome (SARS) 3C-like protease mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Collection date	2007-03-25
Wavelength(s)	1.0810
Spacegroup name	P 1 21 1
Unit cell lengths	33.389, 66.225, 62.210
Unit cell angles	90.00, 100.77, 90.00

Refinement procedure

Resolution	20.000 - 1.750
Rwork	0.168
R-free	0.20800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.434
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.810
High resolution limit [Å]	1.750	3.770	1.750
Rmerge	0.067	0.038	0.245
Number of reflections	26899
<I/σ(I)>	12.3
Completeness [%]	99.4	99.9	95
Redundancy	6.9	7.3	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	298	4% PEG6000, 2% MPD, 5% isopropanol, 5mM DTT and 0.1M Mes, pH 6.0. followed by 10-day dehydration on buffer (10% PEG6000, 0.1M Mes, pH6.0), VAPOR DIFFUSION, HANGING DROP, temperature 298K