3P8I

Y351F mutant of pentaerythritol tetranitrate reductase containing a bound acetate molecule

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	2008-04-22
Detector	ADSC QUANTUM 1
Wavelength(s)	0.970
Spacegroup name	P 21 21 21
Unit cell lengths	56.685, 68.838, 88.915
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	7.980 - 1.190
R-factor	0.1302
Rwork	0.129
R-free	0.14670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1h50
RMSD bond length	0.010
RMSD bond angle	1.381
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.400	1.230
High resolution limit [Å]	1.190	1.190
Rmerge	0.077	0.248
Number of reflections	111179
<I/σ(I)>	10.6	4.4
Completeness [%]	99.3	99.7
Redundancy	3.8

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