3P7Y

Pentaerythritol tetranitrate reductase co-crystal structure with bound (E)-1-(2'-hydroxyphenyl)-2-nitroethene

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2010-03-22
Detector	ADSC QUANTUM 1
Wavelength(s)	1.07
Spacegroup name	P 21 21 21
Unit cell lengths	57.533, 70.349, 88.948
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.020 - 1.200
R-factor	0.126
Rwork	0.125
R-free	0.14750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1h50
RMSD bond length	0.008
RMSD bond angle	1.364
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.25)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	55.216	39.809	1.260
High resolution limit [Å]	1.200	3.790	1.200
Rmerge	0.098	0.076	0.274
Total number of observations		12485	73943
Number of reflections	112611
<I/σ(I)>	12.2	8.1	2.6
Completeness [%]	99.5	90.9	100
Redundancy	4.4	3.6	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.2	293	100mM sodium cacodylate, 100 mM sodium acetate, 16-18% isopropanol, pH 6.2, vapor diffusion, temperature 293K