1KAG

Crystal Structure of the Escherichia coli Shikimate Kinase I (AroK)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X9A
Synchrotron site	NSLS
Beamline	X9A
Temperature [K]	100
Detector technology	CCD
Collection date	2001-08-03
Detector	MARRESEARCH
Wavelength(s)	0.97962
Spacegroup name	P 1 21 1
Unit cell lengths	35.726, 63.417, 67.941
Unit cell angles	90.00, 91.27, 90.00

Refinement procedure

Resolution	20.000 * - 2.050
R-factor	0.217
Rwork	0.217
R-free	0.27100
Structure solution method	MAD
RMSD bond length	0.011
RMSD bond angle	1.700
Data reduction software	MARMAD
Data scaling software	SCALEPACK
Phasing software	SnB
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000 *	2.130
High resolution limit [Å]	2.050	2.030
Rmerge	0.031	0.049
Number of reflections	19142 *
Completeness [%]	97.5	99.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5 *	295	30% PEG 5000 MME, 0.2M ammonium sulfate, 0.1M MES pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K
1	VAPOR DIFFUSION, HANGING DROP	7.5 *	295	30% PEG 5000 MME, 0.2M ammonium sulfate, 0.1M MES pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	MES	0.1 (M)	pH6.5
2	1	reservoir	ammonium sulfate	0.2 (M)
3	1	reservoir	PEG5000 MME	30 (%)
4	1	drop	HEPES	20 (mM)	pH7.5
5	1	drop		100 (mM)
6	1	drop	dithiothreitol	3 (mM)
7	1	drop	protein	10 (mg/ml)