5K9B

Azotobacter vinelandii Flavodoxin II

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-01-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.99984
Spacegroup name	P 31 2 1
Unit cell lengths	39.873, 39.873, 178.656
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.531 - 1.174
R-factor	0.1504
Rwork	0.149
R-free	0.16760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.128
Data reduction software	autoXDS
Data scaling software	Aimless (0.5.17)
Phasing software	MOLREP
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.730	35.730	1.190
High resolution limit [Å]	1.170	6.430	1.170
Rmerge	0.069	0.040	0.776
Number of reflections	56103
<I/σ(I)>	24.9
Completeness [%]	99.3	99.9	86.7
Redundancy	18.4	17.1	10.8
CC(1/2)	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	23-28% PEG 3350 (v/v), 0.15-0.3 M magnesium chloride hexahydrate, 100 mM Tris-HCl (pH 8.5)