4X5C

Anthranilate phosphoribosyltransferase variant R193L from Mycobacterium tuberculosis with pyrophosphate/PRPP and Mg2+ bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	110
Detector technology	CCD
Collection date	2012-12-03
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	C 1 2 1
Unit cell lengths	94.485, 78.106, 100.550
Unit cell angles	90.00, 110.60, 90.00

Refinement procedure

Resolution	94.120 - 2.330
R-factor	0.1999
Rwork	0.197
R-free	0.25590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qr9
RMSD bond length	0.009
RMSD bond angle	1.402
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	94.120	94.120	2.410
High resolution limit [Å]	2.330	9.020	2.330
Rmerge	0.182	0.037	1.724
Rpim	0.072	0.015	0.671
Total number of observations	216139	3807	21582
Number of reflections	29405
<I/σ(I)>	10.2	36.2	1.2
Completeness [%]	100.0	99.6	99.9
Redundancy	7.4	7.1	7.5
CC(1/2)	0.996	0.999	0.576

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	imidazole malate, PEG 4000