6G6V

Phosphopantetheine adenylyltransferase from Mycobacterium tuberculosis in complex with 4-(2-carboxybenzoyl)-2-nitrobenzoic acid at 1.9A resolution.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-07-02
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.98
Spacegroup name	H 3 2
Unit cell lengths	97.751, 97.751, 114.711
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.483 - 1.942
R-factor	0.1883
Rwork	0.187
R-free	0.21900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tfu
RMSD bond length	0.007
RMSD bond angle	0.990
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.876	48.876	2.050
High resolution limit [Å]	1.942	6.140	1.942
Rmerge		0.042	1.487
Rmeas	0.079	0.045	1.565
Rpim	0.018	0.011	0.352
Number of reflections	15776	551	2262
<I/σ(I)>	24.7	13.2	0.5
Completeness [%]	100.0	99.9	100
Redundancy	19.4	16.5	19.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	MPD, CoHexamine Chloride, Cacodylate/Tris