3EA7

Crystal structure of SARS-CoV main protease triple mutant STI/A in space group P21

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	150
Detector technology	IMAGE PLATE
Collection date	2007-12-07
Detector	RIGAKU
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	51.799, 96.646, 67.458
Unit cell angles	90.00, 104.04, 90.00

Refinement procedure

Resolution	18.597 - 2.650
R-factor	0.185
Rwork	0.178
R-free	0.24900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2h2z
RMSD bond length	0.006
RMSD bond angle	0.991
Data reduction software	DENZO
Data scaling software	d*TREK
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.590
High resolution limit [Å]	2.500	5.380	2.500
Rmerge	0.086	0.048	0.391
Number of reflections	21543
<I/σ(I)>	12.187
Completeness [%]	95.5	96	87.4
Redundancy	3.2	3.2	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	298	6% PEG 6000, 5% isopropanol, 2% MPD, 0.1M Mes pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K