5O0C

Crystal structure of Phosphopantetheine adenylyltransferase from Mycobacterium abcessus in complex with 3-(3-methyl-1H-indol-1-yl)propanoic acid (Fragment 3)

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	2015-04-25
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9173
Spacegroup name	C 2 2 21
Unit cell lengths	76.027, 125.115, 118.658
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	64.970 - 1.642
R-factor	0.1895
Rwork	0.188
R-free	0.20880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5o06
RMSD bond length	0.006
RMSD bond angle	0.976
Data reduction software	XDS
Data scaling software	Aimless (0.5.1)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	64.970	64.970	1.900
High resolution limit [Å]	1.640	3.280	1.640
Rmerge	0.054	0.029	0.487
Rmeas	0.058	0.032	0.528
Rpim	0.022	0.012	0.204
Number of reflections	69151
<I/σ(I)>	20.4
Completeness [%]	100.0	100	100
Redundancy	6.7	6.5	6.7
CC(1/2)	0.999	0.999	0.941

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	200 mM Sodium Bromide 20-25% PEG 3350 0.1M Bis-Tris propane