6QMF

Phosphopantetheine adenylyltransferase from Mycobacterium tuberculosis in complex with 5-[3-(1H-indol-3-yl)propoxy]-1-phenyl-1H-pyrazole-4-carboxylic acid at 1.8A resolution.

Replaces:  6G7U

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	97.951, 97.951, 112.729
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	67.781 - 1.771
R-factor	0.1931
Rwork	0.192
R-free	0.22060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tfu
RMSD bond length	0.007
RMSD bond angle	1.192
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	67.781	67.781	1.870
High resolution limit [Å]	1.771	5.600	1.771
Rmerge		0.044	1.486
Rmeas	0.064	0.049	1.569
Rpim	0.015	0.012	0.352
Total number of observations	398075
Number of reflections	20447	706	2956
<I/σ(I)>	27.4	11.2	0.5
Completeness [%]	100.0	100	100
Redundancy	19.5	16.4	19.8

Crystallization Conditions

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