1I0B

HIGH RESOLUTION STRUCTURE OF THE MANGANESE-CONTAINING PHOSPHOTRIESTERASE FROM PSEUDOMONAS DIMINUTA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	113
Detector technology	CCD
Collection date	1999-12-17
Detector	SBC-1
Wavelength(s)	0.71
Spacegroup name	C 1 2 1
Unit cell lengths	128.444, 90.034, 68.385
Unit cell angles	90.00, 91.72, 90.00

Refinement procedure

Resolution	30.000 - 1.300
R-factor	0.225
Rwork	0.222
R-free	0.26700
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.011
RMSD bond angle	15.030 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	TNT
Refinement software	TNT

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.370
High resolution limit [Å]	1.300	1.300
Rmerge	0.092	0.233
Total number of observations	1367510 *
Number of reflections	184739
<I/σ(I)>	21.6
Completeness [%]	96.3	99
Redundancy	3.4	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	9	4 *	Benning, M.M., (1995) Biochemistry, 34, 7973. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	11 (mg/ml)
2	1	reservoir	PEG8000	10 (%)
3	1	reservoir		5 (mM)
4	1	reservoir	2-phenylethanol	1 (%(v/v))
5	1	reservoir	CHES	50 (mM)