5WMS

Phosphotriesterase variant S7

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	2017-03-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 21 21 2
Unit cell lengths	85.658, 86.125, 176.870
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.062 - 1.600
R-factor	0.265
Rwork	0.264
R-free	0.29250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4cpc
RMSD bond length	0.017
RMSD bond angle	0.889
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall
Low resolution limit [Å]	43.062
High resolution limit [Å]	1.500
Number of reflections	208968
<I/σ(I)>	17
Completeness [%]	100.0
Redundancy	13.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277.15	100 mM NaCacodylate, 10% 2-methane-2,4-pentanediol