6FSI

Crystal structure of semiquinone Flavodoxin 1 from Bacillus cereus (1.32 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	IMAGE PLATE
Collection date	2011-06-03
Detector	MAR scanner 345 mm plate
Wavelength(s)	0.6983
Spacegroup name	P 21 2 21
Unit cell lengths	38.906, 45.099, 82.030
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.459 - 1.320
R-factor	0.1056
Rwork	0.105
R-free	0.12620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1wsb
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.150	1.340
High resolution limit [Å]	1.320	1.320
Rmerge	0.046	0.090
Rmeas	0.051	0.102
Rpim	0.020	0.046
Number of reflections	34618	1678
<I/σ(I)>	23.2	13.6
Completeness [%]	99.8	99.4
Redundancy	5.2	4.8
CC(1/2)	0.998	0.989

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)