2OCL

Crystal structure of valacyclovir hydrolase S122A mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 32-ID
Synchrotron site	APS
Beamline	32-ID
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2005-07-29
Detector	MAR scanner 180 mm plate
Wavelength(s)	1.0000
Spacegroup name	P 62
Unit cell lengths	88.790, 88.790, 86.010
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.390 - 1.900
Rwork	0.184
R-free	0.20800
Structure solution method	MOLECULAR REPLACEMENT
Data scaling software	d*TREK
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.390	44.390	1.970
High resolution limit [Å]	1.900	4.090	1.900
Rmerge	0.083	0.054	0.316
Total number of observations		34538	31536
Number of reflections	30366
<I/σ(I)>	15.2	32.8	6.2
Completeness [%]	100.0	100	100
Redundancy	10.81	10.83	10.44

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	16% PEG 4,000, 0.1 M MOPS, 0.1 M MNSO4, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K