2GVV

Structure of diisopropyl fluorophosphatase (DFPase) in complex with dicyclopentylphosphoroamidate (DcPPA)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	2004-05-20
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	43.600, 83.020, 87.470
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.730
R-factor	0.187
Rwork	0.187
R-free	0.21600
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.790
High resolution limit [Å]	1.730	3.730	1.730
Rmerge	0.061	0.035	0.466
Number of reflections	32028	3551	2884
<I/σ(I)>	22
Completeness [%]	94.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	PEG 4000, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K