1H62

Structure of Pentaerythritol tetranitrate reductase in complex with 1,4-androstadien-3,17-dione

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2000-01-15
Detector	RIGAKU RAXIS IV IMAGE PLATE
Spacegroup name	P 21 21 21
Unit cell lengths	56.709, 69.013, 88.708
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	100.000 - 1.900
R-factor	0.201 *
Rwork	0.194
R-free	0.23400 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1oya
RMSD bond length	0.007
RMSD bond angle	22.900 *
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	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.087 *	0.382 *
Total number of observations	529105 *
Number of reflections	28269 *
<I/σ(I)>	9.5	5.5
Completeness [%]	94.4	94.6
Redundancy	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, sitting drop *	6.2 *		PEG 3000, 0.1M CACODYLIC ACID, 15% MEOH PH 6.8

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))