3N59

Type II dehydroquinase from Mycobacterium Tuberculosis complexed with 3-dehydroshikimate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2007-11-29
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97856
Spacegroup name	P 1 21 1
Unit cell lengths	96.988, 137.334, 148.101
Unit cell angles	90.00, 95.98, 90.00

Refinement procedure

Resolution	50.000 - 2.520
R-factor	0.20008
Rwork	0.198
R-free	0.24779
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2dhq
RMSD bond length	0.005
RMSD bond angle	0.882
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.510
Number of reflections	124512
Completeness [%]	95.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH		290	MtDHQase protein was concentrated to 10-15 mg/mL prior to crystallization, using Amicon Ultra MWCO 5 KDa protein concentrators. MtDHQase crystals were grown in 4 uL drops composed of 5-7 mg/mL protein incubated with 1.5-fold M excess of ligand, 15% PEG monomethyl ether 2,000, 0.075 M KBr, 25 mM Tris, 50 mM NaCl, 0.5 mM DTT, 0.5 mM EDTA, pH 7.5 in microbatch plates covered with 5 mL Als oil, Microbatch, temperature 290K