5WJ0

Phosphotriesterase variant S5+254R

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	2016-09-26
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 2
Unit cell lengths	85.327, 85.785, 88.280
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.427 - 1.650
R-factor	0.2168
Rwork	0.215
R-free	0.24830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4cpc
RMSD bond length	0.014
RMSD bond angle	1.109
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall
Low resolution limit [Å]	29.430
High resolution limit [Å]	1.650
Number of reflections	78576
<I/σ(I)>	13.2
Completeness [%]	100.0
Redundancy	14.6

Crystallization Conditions

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