5IOJ

Crystal structure of the Sphingobium sp. TCM1 phosphotriesterase without the binuclear manganese center

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-02-27
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979499
Spacegroup name	P 21 21 21
Unit cell lengths	88.309, 93.923, 112.494
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.959 - 1.760
R-factor	0.162
Rwork	0.161
R-free	0.19230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5hrm
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.790
High resolution limit [Å]	1.760	4.780	1.760
Rmerge	0.080	0.048	0.614
Rmeas	0.083	0.050	0.637
Rpim	0.022	0.013	0.168
Total number of observations	1354929
Number of reflections	93363
<I/σ(I)>	10.5
Completeness [%]	100.0	99.8	100
Redundancy	14.5	14.1	14.3
CC(1/2)		0.999	0.952

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, 20% PEG 3350