1H51

Oxidised Pentaerythritol Tetranitrate Reductase (SCN complex)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS IV IMAGE PLATE
Spacegroup name	P 21 21 21
Unit cell lengths	56.500, 68.520, 88.230
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.600
R-factor	0.192
Rwork	0.192
R-free	0.20700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1oya
RMSD bond length	0.007
RMSD bond angle	1.300
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.600
Rmerge	0.027
Number of reflections	51016
<I/σ(I)>	24.1
Completeness [%]	93.7
Redundancy	10.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.2		25% PEG 3000, 0.05M SODIUM THIOCYANATE, 0.1M SODIUM CACODYLATE, 17% ISOPROPANOL PH 6.2