1L4U

CRYSTAL STRUCTURE OF SHIKIMATE KINASE FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH MGADP AND PT(II) AT 1.8 ANGSTROM RESOLUTION

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X9B
Synchrotron site	NSLS
Beamline	X9B
Temperature [K]	100
Detector technology	CCD
Collection date	1999-08-03
Detector	ADSC QUANTUM 4
Wavelength(s)	1.07223,1.07186,1.06268,1.08121
Spacegroup name	P 32 2 1
Unit cell lengths	63.830, 63.830, 91.920
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 1.800
R-factor	0.221 *
Rwork	0.221
R-free	0.24900
Structure solution method	MAD
RMSD bond length	0.005
RMSD bond angle	20.100 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASES
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000 *	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.104	0.176
Number of reflections	20594
<I/σ(I)>	10.134	4.34
Completeness [%]	99.7	99.8
Redundancy	6.64	5.86

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	288	Gu, Y., (2001) Acta Crystallogr, D57, 1870. *
1	VAPOR DIFFUSION, HANGING DROP	7.5	288	Gu, Y., (2001) Acta Crystallogr, D57, 1870. *
1	VAPOR DIFFUSION, HANGING DROP	7.5	288	Gu, Y., (2001) Acta Crystallogr, D57, 1870. *
1	VAPOR DIFFUSION, HANGING DROP	7.5	288	Gu, Y., (2001) Acta Crystallogr, D57, 1870. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	sodium HEPES	50 (mM)	pH7.5
2	1	drop		0.5 (M)
3	1	drop		5.0 (mM)
4	1	drop	sgikimate acid	5.0 (mM)
5	1	drop	ADP	5.0 (mM)
6	1	drop	protein	7.0 (mg/ml)
7	1	reservoir	PEG4000	20 (%)
8	1	reservoir	2-propanol	10 (%)
9	1	reservoir	sodium HEPES	0.1 (M)	pH7.5