3P67

T26S mutant of pentaerythritol tetranitrate reductase containing a bound acetate molecule

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2008-05-10
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.542
Spacegroup name	P 21 21 21
Unit cell lengths	56.919, 69.063, 88.871
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	16.350 - 1.500
R-factor	0.147
Rwork	0.146
R-free	0.17060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1h50
RMSD bond length	0.007
RMSD bond angle	1.212
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.21)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	54.554	16.476	1.580
High resolution limit [Å]	1.500	4.740	1.500
Rmerge	0.054	0.040	0.164
Rmeas		0.045	0.188
Rpim		0.020	0.089
Total number of observations		8587	35233
Number of reflections	56705
<I/σ(I)>	19.6	35.7	6.3
Completeness [%]	99.8	96.1	100
Redundancy	4.5	4.6	4.3

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