3F6S

Desulfovibrio desulfuricans (ATCC 29577) oxidized flavodoxin alternate conformers

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2008-04-04
Detector	NOIR-1
Wavelength(s)	0.9790
Spacegroup name	P 31 2 1
Unit cell lengths	94.890, 94.890, 238.100
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.889 - 2.502
R-factor	0.2258
Rwork	0.220
R-free	0.27870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Desulfovibrio desulfuricans flavodoxin solved in alternate space group
RMSD bond length	0.006
RMSD bond angle	1.010
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.640
High resolution limit [Å]	2.500	2.500
Rmerge	0.109	0.243
Number of reflections	43662
<I/σ(I)>	19.3	9.8
Completeness [%]	99.8	100
Redundancy	10.4	8

Crystallization Conditions

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