2ZU2

complex structure of CoV 229E 3CL protease with EPDTC

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-6A
Synchrotron site	Photon Factory
Beamline	BL-6A
Temperature [K]	100
Detector technology	CCD
Collection date	2005-02-19
Detector	ADSC QUANTUM 4
Spacegroup name	P 1 21 1
Unit cell lengths	53.470, 76.810, 76.670
Unit cell angles	90.00, 90.96, 90.00

Refinement procedure

Resolution	34.340 - 1.800
R-factor	0.198
Rwork	0.187
R-free	0.22200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p9s
RMSD bond length	0.005
RMSD bond angle	1.309
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.082	0.388
Number of reflections	57142
<I/σ(I)>	17.3	2.91
Completeness [%]	99.6
Redundancy	4	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	18% PEG 6000, 10% DMSO, 14% MPD, 0.1M Tris-HCL, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K