4ZOJ

Methylsulfanyl-containing inhibitor bound in the active site of Mycobacterium tuberculosis anthranilate phosphoribosyltransferase (AnPRT; trpD)

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	2014-10-30
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 2
Unit cell lengths	79.200, 111.200, 78.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.600 - 1.960
R-factor	0.2171
Rwork	0.215
R-free	0.25870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3QR9 chain A
RMSD bond length	0.007
RMSD bond angle	0.982
Data scaling software	XDS
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall
Low resolution limit [Å]	40.000
High resolution limit [Å]	1.960
Rmerge	0.240
Number of reflections	50451
<I/σ(I)>	6.3
Completeness [%]	100.0
Redundancy	12.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	0.2 M imidazole-malate, 13% PEG4000