3HJ6

Structure of Halothermothrix orenii fructokinase (FRK)

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12C
Synchrotron site	NSLS
Beamline	X12C
Detector technology	CCD
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9790, 0.9794, 0.9600
Spacegroup name	P 1 21 1
Unit cell lengths	43.446, 171.941, 46.598
Unit cell angles	90.00, 112.97, 90.00

Refinement procedure

Resolution	50.000 - 2.800
R-factor	0.2541
Rwork	0.254
R-free	0.28800
Structure solution method	MAD
RMSD bond length	0.008
RMSD bond angle	1.590
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.046	0.224
Number of reflections	30770
<I/σ(I)>	37.529
Completeness [%]	99.9	100
Redundancy	3.8	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	8.5	297.15	8% PEG4000, 0.8M LiCl2, 0.1M Tris-HCl, pH 8.5, EVAPORATION, temperature 297.15K