3N77

Crystal structure of Idp01880, putative NTP pyrophosphohydrolase of Salmonella typhimurium LT2

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	2009-10-31
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	44.498, 66.268, 50.836
Unit cell angles	90.00, 113.87, 90.00

Refinement procedure

Resolution	38.060 - 1.860
R-factor	0.17
Rwork	0.167
R-free	0.23348
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3grn
RMSD bond length	0.017
RMSD bond angle	1.552
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	BALBES
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	1.930
High resolution limit [Å]	1.860	4.010	1.860
Rmerge	0.067	0.063	0.211
Number of reflections	22053
<I/σ(I)>	14.2
Completeness [%]	97.2	98.6	79.4
Redundancy	3.2	3.4	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	200nl of protein at 20mg/ml was mixed with 200nl of 0.1M Ammonium acetate, 0.1M Bis-Tris pH5.5, 17%w/v PEG10000 suspended over reservoir of 60 ul of 1.5M NaCl, vapor diffusion, sitting drop, temperature 293K