5HRM

Crystal structure of phosphotriesterase from Sphingobium sp. TCM1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-12-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.100032
Spacegroup name	P 1
Unit cell lengths	60.977, 91.273, 96.328
Unit cell angles	78.90, 73.60, 89.86

Refinement procedure

Resolution	28.925 - 2.051
R-factor	0.1741
Rwork	0.173
R-free	0.20920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Undeposited coords
RMSD bond length	0.017
RMSD bond angle	1.370
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER (2.5.1)
Refinement software	PHENIX (dev_1108)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.090
High resolution limit [Å]	2.051	2.050
Rmerge	0.052
Rmeas	0.142	0.485
Rpim	0.037	0.126
Total number of observations	502450
Number of reflections	118898
<I/σ(I)>	6.5
Completeness [%]	97.3	95.2
Redundancy	14.8
CC(1/2)		0.953

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.4	291	0.04 M citric acid, 0.06 M Bis-Tris propane pH 6.4 and 20% PEG 3350