3ON7

Crystal structure of a Putative oxygenase (SO_2589) from Shewanella oneidensis at 2.20 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	2010-02-11
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91837,0.97963,0.97916
Spacegroup name	P 21 21 21
Unit cell lengths	65.189, 95.678, 184.490
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.587 - 2.200
R-factor	0.1873
Rwork	0.185
R-free	0.23450
Structure solution method	MAD
RMSD bond length	0.012
RMSD bond angle	1.310
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELX
Refinement software	REFMAC (5.5.0110)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.587	29.587	2.280
High resolution limit [Å]	2.200	4.720	2.200
Rmerge	0.088	0.031	0.522
Number of reflections	59238	11236	10943
<I/σ(I)>	7.98	21.2	1.6
Completeness [%]	98.0	98	95.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	0.80M lithium chloride, 24.00% polyethylene glycol 6000, 0.1M HEPES pH 6.5, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K