5E2L

3-deoxy-D-arabino-heptulosonate 7-phosphate synthase from Mycobacterium tuberculosis in complex with D-phenylalanine

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	2012-09-26
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.97948
Spacegroup name	P 32 2 1
Unit cell lengths	203.989, 203.989, 66.904
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.000 - 2.500
R-factor	0.1566
Rwork	0.156
R-free	0.17360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nv8
RMSD bond length	0.007
RMSD bond angle	1.105
Data reduction software	XDS
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]	49.000	49.000	2.570
High resolution limit [Å]	2.500	10.610	2.500
Rmerge	0.190	0.050	0.850
Rpim	0.059	0.017	0.262
Total number of observations	620384	7646	51918
Number of reflections	55365
<I/σ(I)>	12	28.8	3
Completeness [%]	100.0	99	100
Redundancy	11.2	9.8	11.5
CC(1/2)	0.993	0.999	0.770

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0.1 M TRIS-HCl, pH 7.5, 1.5M ammonium sulfate, 12% v/v glycerol. Crystals were soaked in the same solution with an additional 10% v/v glycerol and 2.5 mM D-phenylalanine