3EO7

Crystal structure of a putative nitroreductase (ava_2154) from anabaena variabilis atcc 29413 at 1.80 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-1
Synchrotron site	SSRL
Beamline	BL9-1
Temperature [K]	100
Detector technology	CCD
Collection date	2008-07-22
Detector	ADSC QUANTUM 315
Wavelength(s)	0.918370,0.978985,0.979346
Spacegroup name	P 31 2 1
Unit cell lengths	93.880, 93.880, 144.950
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.056 - 1.800
R-factor	0.138
Rwork	0.137
R-free	0.16300
Structure solution method	MAD
RMSD bond length	0.014
RMSD bond angle	1.579
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELX
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.056	30.060	1.860
High resolution limit [Å]	1.800	3.870	1.800
Rmerge	0.068	0.026	0.618
Number of reflections	68777	13327	12088
<I/σ(I)>	14.56	40	2.3
Completeness [%]	99.6	99.6	97.9
Redundancy	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	277	40.0000% 1,2-propanediol, 0.0500M Ca(OAc)2, 0.1M Acetate pH 4.5, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K