4QGP

Crystal structure of a pyrophosphatase (AF1178) from Archaeoglobus fulgidus DSM 4304 at 1.80 A resolution

Replaces:  3OBC

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-11-06
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91837,0.97954
Spacegroup name	I 21 21 21
Unit cell lengths	49.168, 102.136, 103.285
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.202 - 1.780
R-factor	0.1956
Rwork	0.194
R-free	0.23800
Structure solution method	MAD
RMSD bond length	0.011
RMSD bond angle	1.406
Data reduction software	XDS
Data scaling software	XSCALE (January 30, 2009)
Phasing software	SHELX
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.202	28.200	1.860
High resolution limit [Å]	1.800	3.870	1.800
Rmerge	0.056	0.021	0.605
Number of reflections	24327	4483	4184
<I/σ(I)>	10.16	31.4	1.5
Completeness [%]	97.7	95.1	95.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	63.0% polyethylene glycol 200, 0.2M magnesium chloride, 0.1M sodium cacodylate pH 6.0, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 293K