1GVR

STRUCTURE OF PENTAERYTHRITOL TETRANITRATE REDUCTASE AND COMPLEXED WITH 2,4,6 TRINITROTOLUENE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX9.6
Synchrotron site	SRS
Beamline	PX9.6
Temperature [K]	100
Detector technology	CCD
Collection date	1998-01-12
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	56.963, 69.094, 89.024
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.700 *
R-factor	0.175
Rwork	0.175
R-free	0.23700 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1h50
RMSD bond length	0.007 *
RMSD bond angle	23.200 *
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	1.470
High resolution limit [Å]	1.700 *	1.380
Rmerge	0.030 *
Total number of observations	86939 *
Number of reflections	33719 *
<I/σ(I)>	32.7
Completeness [%]	97.2 *	79
Redundancy	4.3

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)