3Q4W

The structure of archaeal inorganic pyrophosphatase in complex with substrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2008-12-10
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.07
Spacegroup name	H 3 2
Unit cell lengths	100.046, 100.046, 98.711
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.881 - 1.441
R-factor	0.1108
Rwork	0.109
R-free	0.13920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ude
RMSD bond length	0.026
RMSD bond angle	1.253
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	PHENIX (1.6.4_486)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.460
High resolution limit [Å]	1.440	3.910	1.440
Rmerge	0.047	0.025	0.360
Number of reflections	32854
<I/σ(I)>	15.2
Completeness [%]	94.3	87.3	82.8
Redundancy	3.5	4	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	Isopropanol, Calcium Chloride, Sodium Pyrophosphate, Sodium acetate, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K