3SND

Crystal structure of SARS coronavirus main protease complexed with Ac-ESTLQ-H (cocrystallization)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X13
Synchrotron site	EMBL/DESY, Hamburg
Beamline	X13
Temperature [K]	200
Detector technology	CCD
Collection date	2009-12-10
Detector	MAR CCD 165 mm
Wavelength(s)	0.8123
Spacegroup name	P 1 21 1
Unit cell lengths	52.370, 96.790, 68.070
Unit cell angles	90.00, 102.49, 90.00

Refinement procedure

Resolution	27.290 - 1.890
R-factor	0.17716
Rwork	0.174
R-free	0.23477
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.023
RMSD bond angle	1.838
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	REFMAC (5.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.290	1.939
High resolution limit [Å]	1.890	1.890
Number of reflections	50901
Completeness [%]	94.5	94.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	298	8% PEG 6000, 0.1 M MES, 3% MPD, 3% DMSO, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K