1H50

Structure of Pentaerythritol Tetranitrate Reductase and complexes

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	56.501, 68.492, 88.272
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.500
R-factor	0.193
Rwork	0.193
R-free	0.22500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1oya
RMSD bond length	0.006
RMSD bond angle	23.400 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (0.5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.500	1.500
Rmerge	0.045	0.120
Total number of observations	168831 *
Number of reflections	51016
<I/σ(I)>	30.1
Completeness [%]	91.7
Redundancy	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, sitting drop *	6.2		25% PEG 3000, 0.1M SODIUM ACETATE, 0.1M SODIUM CACODYLATE, 17% ISOPROPANOL PH 6.2

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG3000	25 (%(w/v))
2	1	reservoir	cacodylic acid	0.1 (M)	pH6.2
3	1	reservoir	isopropanol	17 (%(v/v))
4	1	reservoir		0.1 (M)
5	1	reservoir	sodium acetate	0.1 (M)
6	1	reservoir	sodium thiocyanate	0.05 (M)
7	1	reservoir	trisodium citrate	0.1 (M)