3FGE

Crystal structure of putative flavin reductase with split barrel domain (YP_750721.1) from SHEWANELLA FRIGIDIMARINA NCIMB 400 at 1.74 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2008-10-12
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.94645,0.97967
Spacegroup name	C 2 2 21
Unit cell lengths	58.351, 65.502, 96.791
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.929 - 1.740
R-factor	0.169
Rwork	0.167
R-free	0.21400
Structure solution method	MAD
RMSD bond length	0.018
RMSD bond angle	1.680
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.5)
Phasing software	SHELX
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.929	27.930	1.790
High resolution limit [Å]	1.740	7.780	1.740
Rmerge	0.089	0.054	0.589
Total number of observations		790	4317
Number of reflections	19361
<I/σ(I)>	11.8	25	1.8
Completeness [%]	99.7	97.8	96.9
Redundancy	3.6	3.1	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	0.2000M Ca(OAc)2, 20.0000% PEG-3000, 0.1M TRIS pH 7.0, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K