1IU6

Neutron Crystal Structure of the rubredoxin mutant from Pyrococcus Furiosus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	NUCLEAR REACTOR
Source details	JRR-3M BEAMLINE 1G-A
Synchrotron site	JRR-3M
Beamline	1G-A
Temperature [K]	299
Detector technology	DIFFRACTOMETER
Collection date	2000-11-15
Wavelength(s)	2.345
Spacegroup name	P 21 21 21
Unit cell lengths	34.480, 35.700, 43.160
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.600
Rwork	0.201
R-free	0.23000 *
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.600
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	1.660
High resolution limit [Å]	1.600	1.600
Rmerge	0.091	0.254
Total number of observations	19385 *
Number of reflections	6584
<I/σ(I)>	19.5
Completeness [%]	87.5	66
Redundancy	2.9	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	8 *		used macroseeding, Bau, R., (1998) J.BIOL.INORG.CHEM., 3, 484. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	40 (mg/ml)
2	1	drop	Tris-HCl	50 (mM)
3	1	drop		0.3 (M)
4	1	reservoir	sodium potassium phosphate	3.6 (M)