1IR0

OXIDIZED [4Fe-4S] FERREDOXIN FROM BACILLUS THERMOPROTEOLYTICUS (FORM II)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	CCD
Collection date	2000-05-21
Detector	MARRESEARCH
Wavelength(s)	0.55
Spacegroup name	C 1 2 1
Unit cell lengths	53.560, 30.380, 50.920
Unit cell angles	90.00, 124.02, 90.00

Refinement procedure

Resolution	13.300 - 1.000
R-factor	0.112
Rwork	0.112
R-free	0.13900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2FXB
RMSD bond length	0.014
RMSD bond angle	2.000 *
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	13.300	1.050
High resolution limit [Å]	1.000	1.000
Rmerge	0.046	0.064
Total number of observations	189925 *
Number of reflections	35329
<I/σ(I)>	9.5	9.5
Completeness [%]	97.1	95.4
Redundancy	5.4	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICRODIALYSIS	6.5	277	ammonium sulfate, MES, pH 6.5, MICRODIALYSIS, temperature 277.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	MES	0.1 (M)	pH6.5-7.2 (or PIPES)
2	1	1	ammonium sulfate	81.5 (%saturated)