6AML

Phosphotriesterase variant S8

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 21 21 2
Unit cell lengths	85.134, 85.811, 88.658
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.567 - 1.460
R-factor	0.1541
Rwork	0.153
R-free	0.17490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4cpc
RMSD bond length	0.019
RMSD bond angle	1.560
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.570
High resolution limit [Å]	1.460	1.460
Number of reflections	112907
<I/σ(I)>	20.4
Completeness [%]	99.9
Redundancy	13.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277.15	100 mM sodium cacodylate, 10% MPD