5BNE

Bianthranilate-like inhibitor with 6 atom "line" and phosphonate "hook" fishing for hydrogen bond donors in Mycobacterium tuberculosis anthranilate phosphoribosyltransferase (AnPRT; trpD)

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	2015-04-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	77.300, 78.400, 117.200
Unit cell angles	90.00, 90.70, 90.00

Refinement procedure

Resolution	46.972 - 2.150
R-factor	0.208
Rwork	0.207
R-free	0.23500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3QR9 chain A
RMSD bond length	0.003
RMSD bond angle	0.745
Data reduction software	XDS (November 3, 2014)
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.000	2.190
High resolution limit [Å]	2.150	2.150
Rmerge	0.111	0.711
Number of reflections	75079
<I/σ(I)>	6.9	1.5
Completeness [%]	98.4	97.4
Redundancy	3	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	0.2 M imidazole-malate, 15% PEG-4000