3UR6

1.5A resolution structure of apo Norwalk Virus Protease

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 1 21 1
Unit cell lengths	37.244, 35.932, 112.974
Unit cell angles	90.00, 97.96, 90.00

Refinement procedure

Resolution	36.568 - 1.500
R-factor	0.181
Rwork	0.180
R-free	0.20360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2fyq
RMSD bond length	0.014
RMSD bond angle	1.459
Data reduction software	XDS
Data scaling software	SCALA (CCP4_3.3.20)
Phasing software	MOLREP
Refinement software	PHENIX (dev_845)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	111.890	111.890	1.580
High resolution limit [Å]	1.500	4.740	1.500
Rmerge	0.046	0.020	0.560
Total number of observations		4692	21664
Number of reflections	47402
<I/σ(I)>	12.6179	35.39	2.08
Completeness [%]	99.1	95.03	99.68
Redundancy	3.24	3.06	3.14

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	20% PEG 3350, 100 mM sodium thiocyanate, vapor diffusion, temperature 293K