7B4S

Structure of the 4'-phosphopantetheinyl transferase PptAb from Mycobacterium abscessus in complex with Coenzyme A and compound 153786 from the NCI Open Database

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-10
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97625
Spacegroup name	P 21 21 2
Unit cell lengths	62.838, 83.318, 56.092
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.530 - 1.380
R-factor	0.1699
Rwork	0.169
R-free	0.19480
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6qyg
RMSD bond length	0.013
RMSD bond angle	1.397
Data reduction software	XSCALE
Data scaling software	XSCALE
Phasing software	DIMPLE
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.530	1.600	1.480
High resolution limit [Å]	1.380	1.480	1.380
Rmeas	0.068	0.894	2.017
Number of reflections	115854	19653	22091
<I/σ(I)>	8	1.57	0.63
Completeness [%]	99.0	99.4	99.5
Redundancy	3.3	3.4	3.2
CC(1/2)	0.998	0.826	0.393

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	285	0.1 M LiSO4 0.1 M MES pH 6.5 20 % (w/v) PEG8K 1 nmol NCI-P62 (dry compound)