4F49

2.25A resolution structure of Transmissible Gastroenteritis Virus Protease containing a covalently bound Dipeptidyl Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-10-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	60.662, 170.140, 66.130
Unit cell angles	90.00, 113.32, 90.00

Refinement procedure

Resolution	55.708 - 2.250
R-factor	0.1844
Rwork	0.181
R-free	0.24050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2amp
RMSD bond length	0.010
RMSD bond angle	1.305
Data reduction software	XDS
Data scaling software	SCALA (CCP4_3.3.20)
Phasing software	PHASER (2.4.0)
Refinement software	PHENIX (dev_961)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	170.140	170.140	2.370
High resolution limit [Å]	2.250	7.120	2.250
Rmerge	0.126	0.050	0.600
Total number of observations		7032	28686
Number of reflections	57334
<I/σ(I)>	7.0574	16.6	1.98
Completeness [%]	98.6	99.77	97.71
Redundancy	3.56	3.72	3.48

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		298	20% PEG 3350, 100 mM MES, 200 mM sodium acetate, vapor diffusion, temperature 298K