1JKI

myo-Inositol-1-phosphate Synthase Complexed with an Inhibitor, 2-deoxy-glucitol-6-phosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	123
Detector technology	CCD
Collection date	2001-03-20
Detector	SBC
Wavelength(s)	0.97942
Spacegroup name	C 1 2 1
Unit cell lengths	152.728, 98.309, 121.855
Unit cell angles	90.00, 126.09, 90.00

Refinement procedure

Resolution	10.000 - 2.200
R-factor	0.208 *
Rwork	0.208
R-free	0.27600 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	MIP synthase PDB 1JKF
RMSD bond length	0.010
RMSD bond angle	1.758
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.300
High resolution limit [Å]	2.200	2.200
Rmerge	0.082 *	0.304 *
Number of reflections	76517
<I/σ(I)>	13.9	4.6
Completeness [%]	94.9 *	96.3 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	4.5	298	J., Stein. A., (2000) Acta Crystallogr., Sect.D, 56, 348. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
2	1	drop	ammonium acetate	20 (mM)
3	1	drop	Tris	10 (mM)
4	1	drop	beta-mercaptoethanol	10 (mM)
5	1	reservoir	PEG8000	2-5 (%(v/v))
6	1	reservoir	sodium acetate	100 (mM)	pH4.5