4X5E

Anthranilate phosphoribosyltransferase variant R194A from Mycobacterium tuberculosis with pyrophosphate, Mg2+ and anthranilate 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	2011-11-18
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	C 1 2 1
Unit cell lengths	94.938, 78.564, 101.318
Unit cell angles	90.00, 110.18, 90.00

Refinement procedure

Resolution	95.097 - 1.770
R-factor	0.1873
Rwork	0.185
R-free	0.22130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qr9
RMSD bond length	0.010
RMSD bond angle	1.397
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	95.097	95.097	1.870
High resolution limit [Å]	1.770	5.600	1.770
Rmerge		0.053	2.284
Rmeas	0.141
Rpim	0.039	0.014	0.749
Total number of observations	832265	33175	90213
Number of reflections	68018
<I/σ(I)>	12	39.9	1.2
Completeness [%]	99.9	100	99.4
Redundancy	12.2	14.9	9.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		278	imidazole malate, PEG 4000