1NFV

X-ray structure of Desulfovibrio desulfuricans bacterioferritin: the diiron centre in different catalytic states (as-isolated structure)

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	1999-09-15
Detector	MARRESEARCH
Wavelength(s)	0.992, 1.7387, 1.74
Spacegroup name	P 21 3
Unit cell lengths	225.300, 225.300, 225.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.950
R-factor	0.214
Rwork	0.214
R-free	0.25400
Structure solution method	MAD
Starting model (for MR)	polyalanine model built from scratch
RMSD bond length	0.011
RMSD bond angle	0.025
Data reduction software	DENZO
Data scaling software	SCALA
Phasing software	SnB
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.020
High resolution limit [Å]	1.950	1.950
Rmerge	0.066	0.343
Total number of observations	905598 *
Number of reflections	271259
<I/σ(I)>	6.4	2.1
Completeness [%]	98.9	97.6
Redundancy	3.3	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. *
1	VAPOR DIFFUSION, SITTING DROP	3.6 *	293	Coelho, A.V., (2001) Acta Crystallogr., Sect.D, 57, 326. *
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)