1LKM

Crystal structure of Desulfovibrio vulgaris rubrerythrin all-iron(III) form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	95
Detector technology	IMAGE PLATE
Collection date	2000-09-13
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	I 2 2 2
Unit cell lengths	48.877, 80.609, 100.084
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.950 - 1.690
R-factor	0.19
Rwork	0.190
R-free	0.21020 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB ID 1RYT
RMSD bond length	0.005
RMSD bond angle	19.100 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.750
High resolution limit [Å]	1.690	1.690
Rmerge	0.065	0.209
Total number of observations	257523 *
Number of reflections	21164 *
<I/σ(I)>	44.8	7.6
Completeness [%]	93.7 *	70.6
Redundancy	12	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	deMare, F., (1996) Nature Struct. Biol., 3, 539. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	TRIZMA hydrochloride	0.1 (M)
2	1	reservoir	PEG1450	15 (%)
3	1	reservoir	glycerol	12 (%)