2ZU5

complex structure of SARS-CoV 3CL protease with TG-0205486

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL17B2
Synchrotron site	NSRRC
Beamline	BL17B2
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2005-03-20
Detector	RIGAKU RAXIS IV++
Spacegroup name	C 1 2 1
Unit cell lengths	108.690, 81.270, 53.290
Unit cell angles	90.00, 104.49, 90.00

Refinement procedure

Resolution	26.250 - 1.650
Rwork	0.183
R-free	0.20800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1z1i
RMSD bond length	0.020
RMSD bond angle	1.970
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	1.770
High resolution limit [Å]	1.650	1.650
Rmerge	0.047	0.369
Number of reflections	51828
<I/σ(I)>	16.63	2.13
Completeness [%]	95.9
Redundancy	2.1	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP			VAPOR DIFFUSION, SITTING DROP