1NFS

STRUCTURE AND MECHANISM OF ACTION OF ISOPENTENYLPYROPHOSPHATE-DIMETHYLALLYLPYROPHOSPHATE ISOMERASE: COMPLEX WITH NIPP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	ENRAF-NONIUS
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	MARRESEARCH
Wavelength(s)	1.54179
Spacegroup name	P 21 21 21
Unit cell lengths	68.982, 71.493, 91.441
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.970 *
R-factor	0.2187
Rwork	0.210
R-free	0.26200 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hzt
RMSD bond length	0.005
RMSD bond angle	0.019
Phasing software	SHELX
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	10.000	2.080
High resolution limit [Å]	1.970 *	1.970
Rmerge	0.042	0.244
Total number of observations	107068 *
Number of reflections	23302
<I/σ(I)>	9.2	6.3
Completeness [%]	94.8	94.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	290	PEG 2000, MANGANESE CHLORIDE, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 290K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
2	1	reservoir	PEG2000	16 (%)
3	1	reservoir	ammonium sulfate	100 (mM)
4	1	reservoir		10 (mM)
5	1	reservoir	Tris/maleate		pH5.5