3P74

H181N mutant of pentaerythritol tetranitrate reductase containing a C-terminal His8-tag

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	2008-12-04
Detector	ADSC QUANTUM 1
Wavelength(s)	1.07
Spacegroup name	P 21 21 21
Unit cell lengths	59.119, 69.086, 88.623
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.320 - 1.200
R-factor	0.137
Rwork	0.136
R-free	0.15870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.359
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]	54.486	49.207	1.260
High resolution limit [Å]	1.200	3.790	1.200
Rmerge	0.049	0.025	0.244
Total number of observations		17410	50757
Number of reflections	111751
<I/σ(I)>	19.8	23	2.5
Completeness [%]	98.3	88.6	91.4
Redundancy	5.4	5.1	3.4

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