6FT1

Crystal structure of oxidised Flavodoxin 1 from Bacillus cereus (1.4 A resolution)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM1A
Synchrotron site	ESRF
Beamline	BM1A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-03-03
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.70024
Spacegroup name	P 21 2 21
Unit cell lengths	38.840, 44.860, 81.420
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.291 - 1.400
R-factor	0.1788
Rwork	0.177
R-free	0.20450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1wsb
Data reduction software	MOSFLM
Data scaling software	Aimless
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.291	1.420
High resolution limit [Å]	1.400	1.400
Rmerge	0.067	0.432
Rmeas	0.077	0.524
Rpim	0.039	0.293
Number of reflections	28302	1382
<I/σ(I)>	15.6	1.4
Completeness [%]	98.8	99.7
Redundancy	3.7	3
CC(1/2)	0.997	0.671

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	298	3.6 M ammonium sulfate and 0.1 M citric acid pH 4 (final pH 5)