3P84

Y351A 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)	0.9696
Spacegroup name	P 21 21 21
Unit cell lengths	57.427, 70.329, 88.876
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.080 - 1.100
R-factor	0.1247
Rwork	0.124
R-free	0.14020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1h50
RMSD bond length	0.009
RMSD bond angle	1.325
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]	30.000	1.140
High resolution limit [Å]	1.100	1.100
Rmerge	0.043
Number of reflections	135417
<I/σ(I)>	21.9	15.3
Completeness [%]	92.4	97.7
Redundancy	4	3.76

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