6QMH

Phosphopantetheine adenylyltransferase from Mycobacterium tuberculosis in complex with 3-(1H-indol-3-yl)propanoic acid at 1.6A resolution.

Replaces:  6G7T

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-08-05
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.92
Spacegroup name	H 3 2
Unit cell lengths	98.964, 98.964, 115.510
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.482 - 1.837
R-factor	0.2043
Rwork	0.203
R-free	0.22070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tfu
RMSD bond length	0.008
RMSD bond angle	1.034
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]	49.482	49.482	1.940
High resolution limit [Å]	1.837	5.810	1.840
Rmerge		0.053	0.964
Rmeas	0.107	0.058	1.052
Rpim	0.029	0.016	0.298
Total number of observations	256705
Number of reflections	19171	663	2746
<I/σ(I)>	17.9	9.6	0.8
Completeness [%]	100.0	99.9	100
Redundancy	13.4	13.4	12.3

Crystallization Conditions

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