2ZU4

Complex structure of SARS-CoV 3CL protease with TG-0204998

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	100
Detector technology	CCD
Collection date	2007-06-14
Detector	ADSC QUANTUM 315
Spacegroup name	C 1 2 1
Unit cell lengths	108.560, 81.370, 53.230
Unit cell angles	90.00, 104.61, 90.00

Refinement procedure

Resolution	30.000 - 1.930
Rwork	0.235
R-free	0.26400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1z1i
RMSD bond length	0.018
RMSD bond angle	1.976
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.000
High resolution limit [Å]	1.930	1.930
Rmerge	0.064	0.333
Number of reflections	31992
<I/σ(I)>	22.9	4.78
Completeness [%]	95.1
Redundancy	7	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	3~6% PEG 6000, 4~6% DMSO or MPD, 1mM DTT, 0.1M MES , pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K