1GVQ

STRUCTURE OF PENTAERYTHRITOL TETRANITRATE REDUCTASE AND COMPLEXED WITH 2-CYCLOHEXENONE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	2000-03-21
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	56.646, 68.441, 89.409
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.000
R-factor	0.208
Rwork	0.208
R-free	0.26500 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1h50
RMSD bond length	0.006
RMSD bond angle	23.300 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS (0.5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.130
High resolution limit [Å]	2.000	2.000
Rmerge	0.041
Total number of observations	79611 *
Number of reflections	22658 *
<I/σ(I)>	28.5
Completeness [%]	94.4 *	79
Redundancy	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, sitting drop *	6.2		Barna, T.M., (2001) J. Mol. Biol., 310, 433. *

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)