5EX4

3-deoxy-d-arabino-heptulosonate 7-phosphate synthase from Mycobacterium tuberculosis complexed with tryptophan in all three allosteric binding sites

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-04-09
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.935700
Spacegroup name	P 32 2 1
Unit cell lengths	204.680, 204.680, 66.740
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.240 - 2.250
R-factor	0.1421
Rwork	0.141
R-free	0.17030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2b7o
RMSD bond length	0.011
RMSD bond angle	1.376
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.15)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0131)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.240	44.314	2.370
High resolution limit [Å]	2.250	7.120	2.250
Rmerge		0.061	0.372
Rmeas	0.131
Rpim	0.040	0.019	0.120
Total number of observations	818010	27808	115999
Number of reflections	76066
<I/σ(I)>	14.2	27.3	6.2
Completeness [%]	100.0	99.6	100
Redundancy	10.8	11	10.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.1 M TRIS-HCL, PH 7.5, 1.5 M AMMONIUM SULFATE, 12% V/V GLYCEROL, 1 MILLIM L-TRYPTOPHAN