4GY1

Round 18 Arylesterase Variant of Phosphotriesterase with Bound Cacodylate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2009-12-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9395
Spacegroup name	P 21 21 2
Unit cell lengths	86.223, 87.019, 88.939
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.598 - 1.500
R-factor	0.1951
Rwork	0.194
R-free	0.21490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.128
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX ((phenix.refine: 1.7.1_743))

Data quality characteristics

	Overall
Low resolution limit [Å]	44.470
High resolution limit [Å]	1.500
Number of reflections	107366
Completeness [%]	99.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277.15	30% MPD, 2% PEG 8K, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277.15K