1K23

Inorganic Pyrophosphatase (Family II) from Bacillus subtilis

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2000-02-15
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9763, 0.9793, 0.9393
Spacegroup name	P 21 21 21
Unit cell lengths	80.290, 130.560, 150.470
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.960 - 3.000
R-factor	0.26 *
Rwork	0.260
R-free	0.29300
Structure solution method	MAD
RMSD bond length	0.009
RMSD bond angle	1.200
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SnB
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	3.160
High resolution limit [Å]	3.000	3.000
Rmerge	0.034 *	0.074 *
Total number of observations	112247 *
Number of reflections	32005	4579 *
<I/σ(I)>	12.5	0.084
Completeness [%]	98.2	98.5 *
Redundancy	3.5	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	6.7	291	PEG 8000, pH 6.7, VAPOR DIFFUSION, SITTING DROP, temperature 291K
1	Vapor diffusion *	6.7	291	PEG 8000, pH 6.7, VAPOR DIFFUSION, SITTING DROP, temperature 291K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	PEG8000	22 (%(w/v))
2	1	drop	imidazole	100 (mM)
3	1	drop		10 (mM)
4	1	drop		10 (mM)
5	1	drop	potassium phosphate	5 (mM)