5W6B

Phosphotriesterase variant S1

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	2015-04-08
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 2
Unit cell lengths	85.660, 85.790, 88.170
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.743 - 1.739
R-factor	0.1657
Rwork	0.164
R-free	0.19760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pcp
RMSD bond length	0.009
RMSD bond angle	1.177
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall
Low resolution limit [Å]	88.169
High resolution limit [Å]	1.740
Rmerge	0.071
Number of reflections	67417
<I/σ(I)>	17.2
Completeness [%]	100.0
Redundancy	7.3
CC(1/2)	0.998

Crystallization Conditions

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