2OCI

Crystal structure of valacyclovir hydrolase complexed with a product analogue

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2006-03-24
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9792
Spacegroup name	P 62
Unit cell lengths	88.600, 88.600, 86.710
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.360 - 1.900
Rwork	0.196
R-free	0.21700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ocg
Data scaling software	d*TREK
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.360	38.360	1.970
High resolution limit [Å]	1.900	4.090	1.900
Rmerge	0.125	0.087	0.417
Total number of observations		31425	33502
Number of reflections	30385
<I/σ(I)>	11.4	31.5	2.9
Completeness [%]	99.6	96.2	100
Redundancy	10.93	10.04	10.89

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	15-16% PEG 4,000, 0.1 M MOPS, 0.1 M MNSO4, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K