3QZB

Crystal structure of a putative superoxide reductase (TM0658) from THERMOTOGA MARITIMA at 1.10 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-01-19
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	I 2 2 2
Unit cell lengths	52.260, 54.630, 88.840
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.771 - 1.100
R-factor	0.1259
Rwork	0.124
R-free	0.15340
Structure solution method	SAD
RMSD bond length	0.018
RMSD bond angle	1.804
Data reduction software	XDS
Data scaling software	XSCALE (December 6)
Phasing software	SHELX
Refinement software	REFMAC (5.5.0110)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.771	28.771	1.140
High resolution limit [Å]	1.100	2.370	1.100
Rmerge	0.062	0.022	0.537
Number of reflections	51057	5391	5012
<I/σ(I)>	13.15	44.2	2.3
Completeness [%]	98.3	99.3	96.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	277	32.70% polyethylene glycol 3000, 0.1M CHES pH 9.0, Additive: 0.001 M cytidine monophosphate (CMP), NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K