2PFW

CRYSTAL STRUCTURE OF A RMLC-LIKE CUPIN (SFRI_3105) FROM SHEWANELLA FRIGIDIMARINA NCIMB 400 AT 1.90 A RESOLUTION

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-01-18
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91162, 0.97895, 0.97871
Spacegroup name	P 21 21 21
Unit cell lengths	58.500, 73.140, 73.130
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.248 - 1.900
R-factor	0.193
Rwork	0.189
R-free	0.25600
Structure solution method	MAD
RMSD bond length	0.006
RMSD bond angle	0.020
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELX
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.248	29.250	1.970
High resolution limit [Å]	1.900	4.080	1.900
Rmerge	0.052	0.200	0.331
Number of reflections	42979
<I/σ(I)>	12.26	35.3	2.64
Completeness [%]	89.8	87.4	83.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	NANODROP, 1.4M Na3Citrate, 0.1M HEPES pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K