1H63

Structure of the reduced Pentaerythritol Tetranitrate Reductase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1999-04-15
Detector	RIGAKU RAXIS IV IMAGE PLATE
Spacegroup name	P 21 21 21
Unit cell lengths	56.527, 68.570, 88.314
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.820 - 1.500 *
R-factor	0.195 *
Rwork	0.186
R-free	0.23700 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1oya
RMSD bond length	0.007 *
RMSD bond angle	22.700 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	1.680
High resolution limit [Å]	1.500 *	1.620
Rmerge	0.026 *	0.263 *
Total number of observations	597225 *
Number of reflections	56352 *
<I/σ(I)>	11.6	2.8
Completeness [%]	96.7 *	77.3
Redundancy	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, sitting drop *	6.2 *		PEG 4000, 0.1M CACODYLIC ACID, PH 6.8, 12% I-PROPANOL, 0.1M SODIUM CITRATE

Crystallization Reagents in Literatures

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