3P82

H184N mutant of pentaerythritol tetranitrate reductase containing bound acetate ion

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	CCD
Collection date	2009-03-11
Detector	X8 Proteum
Wavelength(s)	1.542
Spacegroup name	P 21 21 21
Unit cell lengths	58.600, 68.899, 85.542
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.400 - 2.200
R-factor	0.1478
Rwork	0.144
R-free	0.22160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1h50
RMSD bond length	0.018
RMSD bond angle	1.672
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	26.400	2.393
High resolution limit [Å]	2.200	2.252
Rmerge	0.092
Number of reflections	28870
<I/σ(I)>	17.2	3.4
Completeness [%]	99.9	99.89
Redundancy	10.9	11.33

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