1NF6

X-ray structure of the Desulfovibrio desulfuricans bacterioferritin: the diiron site in different catalytic states ("cycled" structure: reduced in solution and allowed to reoxidise before crystallisation)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2001-02-18
Detector	ADSC QUANTUM 4
Wavelength(s)	0.933
Spacegroup name	P 21 3
Unit cell lengths	225.790, 225.790, 225.790
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.350
R-factor	0.197
Rwork	0.197
R-free	0.26700
Structure solution method	structure solved using the native as-isolated structure as starting model
Starting model (for MR)	as-isolated model for this protein; phases obtained by MAD at the iron K edge.
RMSD bond length	0.004
RMSD bond angle	0.015
Data reduction software	DENZO
Data scaling software	SCALA
Phasing software	CNS
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.430
High resolution limit [Å]	2.350	2.350
Rmerge	0.062	0.216
Total number of observations	477229 *
Number of reflections	152336
<I/σ(I)>	6.8	2.7
Completeness [%]	96.5	99
Redundancy	3.1	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	3.6 *	293	Coelho, A.V., (2001) Acta Crystallogr., Sect.D, 57, 326. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	ammonium sulfate	2.0 (M)
2	1	reservoir	acetate	0.1 (M)	pH3.6
3	1	drop	protein	13 (mg/ml)