1X84

IPP isomerase (wt) reacted with (S)-bromohydrine of IPP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	100
Detector technology	CCD
Collection date	2003-11-01
Detector	MARRESEARCH
Wavelength(s)	0.9797
Spacegroup name	P 21 21 21
Unit cell lengths	69.090, 71.880, 92.730
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 1.780
R-factor	0.2088
Rwork	0.202
R-free	0.25220
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	XTALVIEW

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	99.000	1.820
High resolution limit [Å]	1.780	1.780
Number of reflections	42813
Completeness [%]	95.2	79.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	PEG 2000, MnCl2, Ammonium sulfate, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K