1K20

Inorganic Pyrophosphatase (family II) from Streptococcus gordonii at 1.5 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2000-04-09
Detector	MARRESEARCH
Wavelength(s)	0.9792, 0.9795, 0.9724
Spacegroup name	P 21 21 21
Unit cell lengths	60.197, 87.552, 130.027
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.320 - 1.500
R-factor	0.175 *
Rwork	0.175
R-free	0.18800
Structure solution method	MAD
RMSD bond length	0.005
RMSD bond angle	1.200
Data reduction software	DENZO
Data scaling software	CCP4 ((SCALA))
Phasing software	SOLVE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000 *	1.580
High resolution limit [Å]	1.500	1.500
Rmerge	0.060 *	0.301 *
Total number of observations	611688 *
Number of reflections	110707	15932 *
<I/σ(I)>	0.067	1.8
Completeness [%]	99.9	99.7
Redundancy	5.5	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	6.5	291	ammonium sulfate, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K
1	Vapor diffusion *	6.5	291	ammonium sulfate, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	ammonium sulfate	2.0 (M)
2	1	drop	MES	100 (mM)