5E40

3-Deoxy-D-arabino-heptulosonate 7-phosphate synthase from Mycobacterium tuberculosis with D-tyrosine bound in the phenylalanine binding site

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-07-04
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 32 2 1
Unit cell lengths	205.451, 205.451, 66.803
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.850 - 2.050
R-factor	0.1948
Rwork	0.194
R-free	0.20700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nv8
RMSD bond length	0.006
RMSD bond angle	1.155
Data reduction software	XDS
Data scaling software	Aimless (0.1.27)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0131)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.850	19.850	2.090
High resolution limit [Å]	2.050	11.230	2.050
Rmerge	0.143	0.028	1.026
Rpim	0.056	0.011	0.398
Total number of observations	762663	3693	37775
Number of reflections	101083
<I/σ(I)>	11.8	38.9	2.1
Completeness [%]	99.9	81.6	100
Redundancy	7.5	6.9	7.5
CC(1/2)	0.997	0.999	0.608

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0.1 M Tris-HCl, pH 7.5, 1.5 M ammonium sulfate, 12% v/v glycerol. For soaking, 0.2 microliters of a 10 mM D-Tyr stock solution was added to equilibrated 2 microliter droplets at 48 hours and 24 hours before crystal freezing, respectively