6QMI

Phosphopantetheine adenylyltransferase from Mycobacterium tuberculosis in complex with 3-(1H-indol-1-yl)propanoic acid at 1.7A resolution.

Replaces:  6G7S

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-03-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.95
Spacegroup name	H 3 2
Unit cell lengths	97.994, 97.994, 113.956
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.032 - 1.781
R-factor	0.2473
Rwork	0.245
R-free	0.28240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tfu
RMSD bond length	0.008
RMSD bond angle	1.098
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]	34.032	34.032	1.880
High resolution limit [Å]	1.781	5.630	1.781
Rmerge		0.020	0.734
Rmeas	0.036	0.025	0.840
Rpim	0.012	0.009	0.290
Number of reflections	20290	690	2919
<I/σ(I)>	33	23.6	1.1
Completeness [%]	99.9	99.2	100
Redundancy	8.3	7.6	8.4

Crystallization Conditions

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