3P8J

Y351S 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	57.490, 70.309, 88.971
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.800 - 1.000
R-factor	0.1347
Rwork	0.134
R-free	0.14760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1h50
RMSD bond length	0.009
RMSD bond angle	1.406
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.990	29.990	1.040
High resolution limit [Å]	1.000	2.150	1.000
Rmerge	0.051	0.036	0.192
Total number of observations		58632	29817
Number of reflections	181871
<I/σ(I)>	14.9	30.9	3.9
Completeness [%]	93.6	73.5	85.4
Redundancy	3.62	3.95	1.82

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