4J35

Molecular Engineering of Organophosphate Hydrolysis Activity from a Weak Promiscuous Lactonase Template

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Spacegroup name	P 31 2 1
Unit cell lengths	61.853, 61.853, 204.786
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.464 - 1.783
R-factor	0.2026
Rwork	0.201
R-free	0.22610
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.477
Refinement software	PHENIX ((phenix.refine: 1.7.3_928))

Data quality characteristics

	Overall
Low resolution limit [Å]	47.464
High resolution limit [Å]	1.783
Number of reflections	44253
Completeness [%]	99.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5		0.01 M NiCl2, 0.1 M Tris pH 8.5, 8% PEG MME 2000, VAPOR DIFFUSION