3UR9

1.65A resolution structure of Norwalk 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	2011-01-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	37.649, 66.865, 125.109
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.681 - 1.650
R-factor	0.1794
Rwork	0.178
R-free	0.21190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ur6
RMSD bond length	0.014
RMSD bond angle	1.529
Data reduction software	XDS
Data scaling software	SCALA (CCP4_3.3.20)
Phasing software	MOLREP
Refinement software	PHENIX (dev_842)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	125.110	125.110	1.740
High resolution limit [Å]	1.650	5.220	1.650
Rmerge	0.066	0.030	0.660
Total number of observations		7953	37704
Number of reflections	38969
<I/σ(I)>	16.1525	42.72	2.88
Completeness [%]	100.0	99.8	99.98
Redundancy	6.56	5.71	6.77

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	30% PEG 2000 MME, 150 mM sodium bromide, vapor diffusion, temperature 293K