3F90

Desulfovibrio desulfuricans (ATCC 29577) semiquinone flavodoxin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2008-05-27
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 31 2 1
Unit cell lengths	94.893, 94.893, 238.090
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.889 - 2.500
R-factor	0.2573
Rwork	0.254
R-free	0.28850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3F6S oxidized Desulfovibrio desulfuricans (ATCC 29577) flavodoxin
RMSD bond length	0.005
RMSD bond angle	0.863
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.084	0.194
Number of reflections	40270
<I/σ(I)>	10.7	4.2
Completeness [%]	91.8	61.7
Redundancy	5	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.2M postassium thiocyanate, 2.2M ammonium sulfate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K