6C2C

The molecular basis for the functional evolution of an organophosphate hydrolysing enzyme

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	Xenocs GeniX 3D Cu HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2015-12-03
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	57.600, 88.150, 119.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.380 - 1.597
R-factor	0.1746
Rwork	0.173
R-free	0.20410
RMSD bond length	0.017
RMSD bond angle	1.448
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	26.380	1.654
High resolution limit [Å]	1.597	1.597
Rmerge	0.025	0.126
Rmeas	0.035	0.177
Number of reflections	78579	7219
<I/σ(I)>	15.32	5.23
Completeness [%]	96.3	89.98
Redundancy	1.9	1.9
CC(1/2)	0.999	0.949

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	0.2 M Magnesium acetate terahydrate, 20% PEG 3350, 10 mM Tris/HCl at pH 7.5, 50 mM NaCl and 0.1 mM ZnCl2