3GTX

D71G/E101G mutant in organophosphorus hydrolase from Deinococcus radiodurans

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Collection date	2007-02-14
Wavelength(s)	1
Spacegroup name	P 31 2 1
Unit cell lengths	61.030, 61.030, 205.180
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 1.620
Rwork	0.242
R-free	0.28200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.720
Data reduction software	XDS
Data scaling software	XDS
Phasing software	SOLVE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.720
High resolution limit [Å]	1.620	1.620
Rmerge	0.087	0.659
Number of reflections	52402
Completeness [%]	98.2	92.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	289	0.8 M K-Na tartrate*3H20, 0.1 M Tris, pH 8.5, 0.5% PEG 5000, VAPOR DIFFUSION, HANGING DROP, temperature 289K