5WCW

Phosphotriesterase variant S3

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	2017-02-10
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 2
Unit cell lengths	85.513, 85.887, 88.370
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.254 - 1.457
R-factor	0.2096
Rwork	0.208
R-free	0.23430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4cpc
RMSD bond length	0.025
RMSD bond angle	0.978
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]	38.620
High resolution limit [Å]	1.457
Number of reflections	113962
<I/σ(I)>	13.76
Completeness [%]	99.4
Redundancy	7.5

Crystallization Conditions

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