6BH7

Phosphotriesterase variant R18+254S

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	2016-09-14
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 2
Unit cell lengths	85.673, 86.012, 88.676
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.042 - 1.400
R-factor	0.1672
Rwork	0.166
R-free	0.19780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4cpc
RMSD bond length	0.012
RMSD bond angle	1.842
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]	29.042
High resolution limit [Å]	1.350
Number of reflections	142836
<I/σ(I)>	14.8
Completeness [%]	99.9
Redundancy	14.3

Crystallization Conditions

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