3HTW

Organophosphorus hydrolase from Deinococcus radiodurans with cacodylate bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2006-08-16
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1
Spacegroup name	P 31 2 1
Unit cell lengths	61.292, 61.292, 206.011
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 1.900
Rwork	0.212
R-free	0.26000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zc1
RMSD bond length	0.010
RMSD bond angle	1.508
Data reduction software	HKL-2000
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.020
High resolution limit [Å]	1.900	1.900
Number of reflections	36011
Completeness [%]	100.0	99.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	289	0.2 M magnesium acetate, 0.1 M sodium cacodylate, 30% MPD, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 289K