5E4N

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

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	2013-02-07
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.953700
Spacegroup name	P 32 2 1
Unit cell lengths	205.739, 205.739, 66.644
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.370 - 2.050
R-factor	0.2004
Rwork	0.199
R-free	0.22870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nv8
RMSD bond length	0.011
RMSD bond angle	1.452
Data scaling software	Aimless (0.1.27)
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.370	47.370	2.090
High resolution limit [Å]	2.050	11.230	2.050
Rmerge	0.165	0.027	1.233
Rpim	0.051	0.009	0.383
Total number of observations	1152805	6328	56937
Number of reflections	101243
<I/σ(I)>	14.9	64.6	2.5
Completeness [%]	100.0	98.6	100
Redundancy	11.4	9.5	11.3
CC(1/2)	0.998	1.000	0.625

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. CRYSTALS WERE SOAKED IN THE SAME SOLUTION WITH AN ADDITIONAL 10% V/V GLYCEROL AND 5 MM D-TYROSINE FOR 24 HRS