9TH5

Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyl transferase in complex with inhibitor

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-16
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97951
Spacegroup name	P 21 21 2
Unit cell lengths	118.710, 127.093, 65.643
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	86.750 - 2.480
R-factor	0.2751
Rwork	0.272
R-free	0.34770
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.063
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	86.750	2.610
High resolution limit [Å]	2.480	2.480
Rmerge	0.300	2.590
Rmeas	0.319	2.754
Rpim	0.106	0.927
Total number of observations		44812
Number of reflections	36054	5180
<I/σ(I)>	5.4	0.9
Completeness [%]	100.0
Redundancy	8.9	8.7
CC(1/2)	0.994	0.367

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		292	0.2 M Sodium bromide, 20 to 24 % PEG3350, 0.1 M Bis-Tris propane pH 6.5 to 7.5.