3OGA

1.75 Angstrom resolution crystal structure of a putative NTP pyrophosphohydrolase (yfaO) from Salmonella typhimurium LT2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2010-07-23
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	41.589, 81.104, 110.075
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.030 - 1.750
R-factor	0.18713
Rwork	0.185
R-free	0.21836
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3n77
RMSD bond length	0.012
RMSD bond angle	1.502
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.056	0.565
Number of reflections	38224
<I/σ(I)>	27.34	3.06
Completeness [%]	99.6	99
Redundancy	7.1	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	293	8 mg/mL protein in 10 mM Tris/HCl pH 8.3, 500 mM NaCl, 5 mM BME. Crystallization condition: The JCSG+ suite condition 56 (1 M di-Ammonium phosphate 0.1 M Sodium acetate pH 4.5), VAPOR DIFFUSION, SITTING DROP, temperature 293K