4X59

Anthranilate phosphoribosyltransferase variant P180A from Mycobacterium tuberculosis in complex with PRPP and Mg

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	2011-12-08
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	C 1 2 1
Unit cell lengths	95.234, 78.339, 102.155
Unit cell angles	90.00, 111.74, 90.00

Refinement procedure

Resolution	45.210 - 1.800
R-factor	0.1913
Rwork	0.190
R-free	0.22030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qr9
RMSD bond length	0.009
RMSD bond angle	1.439
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]	58.650	58.650	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.239	0.038	3.749
Rpim	0.045	0.008	0.765
Total number of observations	1856780	14826	90786
Number of reflections	64672
<I/σ(I)>	20	84.7	1.7
Completeness [%]	100.0	99.7	100
Redundancy	28.7	26.8	23.6
CC(1/2)	0.999	1.000	0.583

Crystallization Conditions

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