3P81

Pentaerythritol tetranitrate reductase co-crystal structure containing a bound (E)-1-(4'-hydroxyphenyl)-2-nitroethene molecule

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	CCD
Collection date	2009-08-10
Detector	ADSC Q315
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	57.614, 70.554, 89.132
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.800 - 1.200
R-factor	0.1217
Rwork	0.121
R-free	0.14040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1h50
RMSD bond length	0.008
RMSD bond angle	1.330
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.25)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	55.320	39.904	1.260
High resolution limit [Å]	1.200	3.790	1.200
Rmerge	0.059	0.040	0.121
Total number of observations		10572	87343
Number of reflections	111935
<I/σ(I)>	20.6	15.8	5.4
Completeness [%]	98.3	64.7	100
Redundancy	5.3	4.2	5.3

Crystallization Conditions

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