3BO9

Crystal structure of putative nitroalkan dioxygenase (TM0800) from Thermotoga maritima at 2.71 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2007-10-27
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.91840, 0.97939, 0.97953
Spacegroup name	P 43 21 2
Unit cell lengths	128.058, 128.058, 161.678
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.761 - 2.710
R-factor	0.19
Rwork	0.189
R-free	0.21100
Structure solution method	MAD
RMSD bond length	0.012
RMSD bond angle	1.312
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	SOLVE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.761	29.761	2.780
High resolution limit [Å]	2.710	12.120	2.710
Rmerge	0.171	0.075	1.555
Total number of observations		2750	20159
Number of reflections	37210
<I/σ(I)>	3.7	5.5	0.4
Completeness [%]	99.9	93.5	100
Redundancy	7.3	5.9	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.67	293	NANODROP, 44.0% PEG 400, 0.2M Lithium sulfate, 0.1M Tris-HCl pH 8.67, VAPOR DIFFUSION, SITTING DROP, temperature 293K