3P80

Pentaerythritol tetranitrate reductase co-crystal structure containing bound (E)-1-(3'-hydroxyphenyl)-2-nitroethene

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	2010-03-22
Detector	ADSC Q315
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	57.494, 70.642, 88.956
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.210 - 1.200
R-factor	0.1319
Rwork	0.131
R-free	0.15480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1h50
RMSD bond length	0.010
RMSD bond angle	1.409
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	44.592	1.260
High resolution limit [Å]	1.200	3.790	1.200
Rmerge	0.040	0.023	0.172
Total number of observations		9764	53475
Number of reflections	111905
<I/σ(I)>	18.8	27.9	4.1
Completeness [%]	98.6	79.7	99.2
Redundancy	3.4	3.2	3.3

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