2ZU3

Complex structure of CVB3 3C protease with TG-0204998

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL12B2
Synchrotron site	SPring-8
Beamline	BL12B2
Temperature [K]	100
Detector technology	CCD
Collection date	2007-03-25
Detector	ADSC QUANTUM 4
Spacegroup name	C 1 2 1
Unit cell lengths	76.800, 64.620, 39.520
Unit cell angles	90.00, 115.92, 90.00

Refinement procedure

Resolution	25.030 - 1.750
R-factor	0.192
Rwork	0.192
R-free	0.21900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ztx
RMSD bond length	0.018
RMSD bond angle	2.193
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	1.810
High resolution limit [Å]	1.750	1.750
Rmerge	0.041	0.479
Number of reflections	17369
<I/σ(I)>	25.6	2
Completeness [%]	98.5
Redundancy	4.7	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	286	24~30% PEG 4000, 0.2M magnesium chloride, 0.1M Tris-HCl , pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 286K