5WIZ

Phosphotriesterase variant S5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-10-22
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 2
Unit cell lengths	85.248, 85.688, 88.484
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.949 - 1.960
R-factor	0.2128
Rwork	0.212
R-free	0.23290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.888
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall
Low resolution limit [Å]	28.950
High resolution limit [Å]	1.960
Number of reflections	47044
<I/σ(I)>	9.6
Completeness [%]	99.7
Redundancy	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277.15	100 mM NaCacodylate, 2-methane-2,4-pentanediol