3F03

Crystal structure of Pentaerythritol Tetranitrate Reductase complex with 1-nitrocyclohexene

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2008-04-08
Detector	ADSC QUANTUM 4
Wavelength(s)	0.93
Spacegroup name	P 21 21 21
Unit cell lengths	57.338, 70.295, 89.016
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.000 - 1.340
R-factor	0.116
Rwork	0.115
R-free	0.14500
RMSD bond length	0.014
RMSD bond angle	1.555
Data scaling software	SCALA (3.2.19)
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.432	44.430	1.260
High resolution limit [Å]	1.200	3.790	1.200
Rmerge	0.076	0.031	0.480
Total number of observations		12546	54205
Number of reflections	112379
<I/σ(I)>	7.05	17.8	1.4
Completeness [%]	99.7	97.1	99.5
Redundancy	3.4	3.4	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	293	25 % (w/v) PEG 3000, 0.1M trisodium citrate, 0.1M cacodylic acid pH 6.2, 17 % (v/v) isopropanol , VAPOR DIFFUSION, SITTING DROP, temperature 293K