1R0J

nickel-substituted rubredoxin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	298
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS IIC
Wavelength(s)	1.5418
Spacegroup name	H 3
Unit cell lengths	64.331, 64.331, 32.120
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.000
R-factor	0.21995
Rwork	0.219
R-free	0.24200 *
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1iro
RMSD bond length	0.010
RMSD bond angle	1.400 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.074	0.379
Total number of observations	8168 *
Number of reflections	3599
<I/σ(I)>	9.7	2.4
Completeness [%]	91.5	77.3
Redundancy	1.9	1.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4	277 *	sodium acetate, ammonium sulfate, pH 4.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	7-20 (mg/ml)
2	1	reservoir	ammonium sulfate	50-67 (%sat)
3	1	reservoir	sodium acetate	0.05 (M)	pH4.0-4.6