2Q6D

Crystal structure of infectious bronchitis virus (IBV) main protease

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	2007-03-04
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0000
Spacegroup name	P 61 2 2
Unit cell lengths	118.900, 118.900, 270.862
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 2.350
Rwork	0.226
R-free	0.25900
Structure solution method	SAD and Molecular Replacement
Starting model (for MR)	1p9s
RMSD bond length	0.009
RMSD bond angle	1.620
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	2.430
High resolution limit [Å]	2.350	2.350
Rmerge	0.054	0.358
Number of reflections	47480
<I/σ(I)>		5.3
Completeness [%]	98.9	99.8
Redundancy	7.2	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	5% PEG 4000, 12% 2-propanol, 0.1 M sodium cacodylate pH 6.5., VAPOR DIFFUSION, HANGING DROP, temperature 291K
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	5% PEG 4000, 12% 2-propanol, 0.1 M sodium cacodylate pH 6.5., VAPOR DIFFUSION, HANGING DROP, temperature 291K