5O0A

Crystal structure of Phosphopantetheine adenylyltransferase from Mycobacterium abcessus in complex with 5-methyl-1-phenyl-pyrazole-4-carboxylic acid (Fragment 1)

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	76.244, 125.247, 119.128
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.126 - 1.805
R-factor	0.206
Rwork	0.205
R-free	0.22950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5o06
RMSD bond length	0.008
RMSD bond angle	1.053
Data reduction software	XDS
Data scaling software	Aimless (0.5.1)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.130	2.080
High resolution limit [Å]	1.805	1.805
Rmerge	0.067	0.473
Rmeas	0.058	0.528
Rpim	0.022	0.204
Number of reflections	52663
<I/σ(I)>	20.4
Completeness [%]	100.0	100
Redundancy	6.7	6.8
CC(1/2)	0.999	0.940

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	200mM Sodium bromide 20-25% PEG3350 0.1M Bis-Tris propane