3PFP

Structure of 3-deoxy-D-arabino-heptulosonate 7-phosphate synthase from Mycobacterium tuberculosis in complex with an active site inhibitor

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	2010-07-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 32 2 1
Unit cell lengths	203.579, 203.579, 66.490
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.900 - 2.350
R-factor	0.16412
Rwork	0.162
R-free	0.19576
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2b7o
RMSD bond length	0.010
RMSD bond angle	1.214
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	51.134	53.083	2.480
High resolution limit [Å]	2.350	7.430	2.350
Rmerge		0.063	0.392
Rmeas		0.066	0.410
Rpim		0.020	0.122
Total number of observations		24036	107019
Number of reflections	65888
<I/σ(I)>	15.5	29.5	6.7
Completeness [%]	100.0	99.7	100
Redundancy	11	10.9	11.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	1.5M ammonium sulfate, 0.4M inhibitor, 12%(v/v) glycerol, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K