5LMC

Oxidized flavodiiron core of Escherichia coli flavorubredoxin, including the Fe-4SG atoms from its rubredoxin domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	CCD
Collection date	2008-09-10
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9722
Spacegroup name	P 6 2 2
Unit cell lengths	150.471, 150.471, 95.361
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	59.070 - 1.900
R-factor	0.166
Rwork	0.166
R-free	0.16600
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4d02
RMSD bond length	0.015
RMSD bond angle	1.068
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.6.1_357)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.070	2.020
High resolution limit [Å]	1.900	1.900
Number of reflections	49678
<I/σ(I)>	46.5	1.7
Completeness [%]	98.6	92.7
Redundancy	9.8	6.1
CC(1/2)		0.650

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	304	1.0 UL OF PROTEIN AT15 MG/ML WITH 0.8 UL OF CRYSTALLIZATION SOLUTION (0.2M NA-CACODYLATE PH 6.5, 0.2 M MG-ACETATE, 20% PEG8000) and 0.2 UL OF 0.1 MOLAR HEXAMINE COBALT (III).