3T55

Crystal structure of Mycobacterium tuberculosis Indole Glycerol Phosphate Synthase (IGPS) in complex with Phenoxymethyl Benzoic Acid (PMBA)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2009-08-03
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97711
Spacegroup name	P 21 21 21
Unit cell lengths	45.838, 53.206, 87.167
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.570 - 2.060
R-factor	0.1878
Rwork	0.185
R-free	0.24950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1igs
RMSD bond length	0.021
RMSD bond angle	1.759
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.140
High resolution limit [Å]	2.060	5.700	2.060
Rmerge	0.118	0.064	0.425
Number of reflections	13524
<I/σ(I)>	11.7	51.2	9.2
Completeness [%]	99.9	98.8	99.7
Redundancy	8.2	7.6	8.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	298	0.1M Sodium acetate trihydrate, 2.0 ammonium sulfate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K