4PU0

Crystal structure of the Escherichia coli alkanesulfonate FMN reductase SsuE in FMNH2-bound form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2010-09-23
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9765
Spacegroup name	P 61 2 2
Unit cell lengths	187.018, 187.018, 91.336
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.755 - 2.302
R-factor	0.176
Rwork	0.173
R-free	0.22140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	apo SsuE
RMSD bond length	0.013
RMSD bond angle	1.393
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.340
High resolution limit [Å]	2.300	2.300
Number of reflections	42033
<I/σ(I)>		0.65
Completeness [%]	100.0	98.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	SsuE was concentrated to ~10 mg/mL in 10 mM HEPES, pH 7.0. Crystals were grown at room temperature using hanging drops made with the 4 l of protein stock mixed with 2 l of a reservoir containing 7.5% (w/v) polyethylene glycol (PEG) 3350 and 0.1 M sodium citrate, VAPOR DIFFUSION, HANGING DROP, temperature 298K