1UDE

Crystal structure of the Inorganic pyrophosphatase from the hyperthermophilic archaeon Pyrococcus horikoshii OT3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2002-06-01
Detector	MARRESEARCH
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	71.827, 86.687, 92.823
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.660
R-factor	0.24
Rwork	0.232
R-free	0.27650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009 *
RMSD bond angle	1.600 *
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.900
High resolution limit [Å]	2.660	2.660
Rmerge	0.075	0.139 *
Total number of observations	118041 *
Number of reflections	17030
Completeness [%]	99.8	98
Redundancy	6.93

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	291	PEG 4000, Na Acetete, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	20 (mg/ml)
2	1	reservoir	PEG4000	3.8 (%)
3	1	reservoir	sodium acetate	0.1 (M)	pH5.0-5.2
4	1	reservoir		0.02 (M)