3HJ9

Crystal structure of a putative nitroreductase (reut_a1228) from ralstonia eutropha jmp134 at 2.00 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	2009-02-19
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91837,0.97837
Spacegroup name	P 32 2 1
Unit cell lengths	78.865, 78.865, 136.555
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	68.359 - 2.000
R-factor	0.176
Rwork	0.174
R-free	0.20800
Structure solution method	MAD
RMSD bond length	0.016
RMSD bond angle	1.736
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.25)
Phasing software	SOLVE
Refinement software	REFMAC (5.5.0053)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	68.359	68.360	2.110
High resolution limit [Å]	2.000	6.320	2.000
Rmerge	0.105	0.041	0.451
Total number of observations		5995	17827
Number of reflections	33910
<I/σ(I)>	5.925	14	1.4
Completeness [%]	99.8	99.7	98.8
Redundancy	5.2	5	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.1860M magnesium acetate, 13.6000% polyethylene glycol 3350, VAPOR DIFFUSION, SITTING DROP, NANODROP, temperature 277K