1VKW

Crystal structure of a putative nitroreductase (tm1586) from thermotoga maritima msb8 at 2.00 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	2004-04-04
Detector	ADSC QUANTUM 315
Spacegroup name	P 31 2 1
Unit cell lengths	45.299, 45.299, 192.752
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.230 - 2.000
R-factor	0.2118
Rwork	0.210
R-free	0.24281
Structure solution method	MAD
RMSD bond length	0.008
RMSD bond angle	1.130
Data reduction software	MOSFLM
Data scaling software	SCALA (4.2))
Phasing software	SOLVE
Refinement software	REFMAC (5.2.0001)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.230	2.050
High resolution limit [Å]	2.000	2.000
Number of reflections	15922
<I/σ(I)>	18	3.2
Completeness [%]	97.1	82.3
Redundancy	5.7	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION,SITTING DROP,NANODROP	4.6	277	Acetate pH 4.6, 0.2M (NH4)2SO4, 20% Glycerol, 25% PEG-4000 , VAPOR DIFFUSION,SITTING DROP,NANODROP, temperature 277K
1	VAPOR DIFFUSION,SITTING DROP,NANODROP	4.6	277	Acetate pH 4.6, 0.2M (NH4)2SO4, 20% Glycerol, 25% PEG-4000 , VAPOR DIFFUSION,SITTING DROP,NANODROP, temperature 277K
1	VAPOR DIFFUSION,SITTING DROP,NANODROP	4.6	277	Acetate pH 4.6, 0.2M (NH4)2SO4, 20% Glycerol, 25% PEG-4000 , VAPOR DIFFUSION,SITTING DROP,NANODROP, temperature 277K