3Q3L

The neutron crystallographic structure of inorganic pyrophosphatase from Thermococcus thioreducens

Experimental procedure

Experimental method	LAUE
Source type	NUCLEAR REACTOR
Source details	LANSCE BEAMLINE PCS
Synchrotron site	LANSCE
Beamline	PCS
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	2010-07
Detector	LADI-III
Wavelength(s)	1 - 2.5
Spacegroup name	C 1 2 1
Unit cell lengths	106.100, 95.510, 113.726
Unit cell angles	90.00, 98.08, 90.00

Refinement procedure

Resolution	36.418 - 2.500
R-factor	0.2233
Rwork	0.221
R-free	0.26800
Structure solution method	REFINEMENT AGAINST FIXED MODEL
Starting model (for MR)	3i98
RMSD bond length	0.099
RMSD bond angle	2.410
Data reduction software	LAUEGEN
Data scaling software	LAUESCALE
Refinement software	PHENIX (1.7.3_928)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.530	2.640
High resolution limit [Å]	2.500	2.500
Rmerge	0.146	0.177
Number of reflections	28587
<I/σ(I)>		5.4
Completeness [%]	73.7	58.7
Redundancy		3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	counter diffusion, free-interface diffusion	6.5	298	Calcium Chloride, MPD, pH 6.5, counter diffusion, free-interface diffusion, temperature 298K