31RQ

Mycobacterium abscessus Phophopantheteinyl transferase PptAb in complex with 2-((3,4-dihydro-2H-pyrrol-5-yl)amino)phenol (compound 2a)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2026-04-16
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.979260
Spacegroup name	P 21 21 2
Unit cell lengths	62.979, 81.140, 55.619
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.740 - 1.080
R-factor	0.1505
Rwork	0.149
R-free	0.17380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.340
Data reduction software	autoPROC
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	55.620	55.620	1.210
High resolution limit [Å]	1.080	3.570	1.080
Rmerge	0.095	0.051	1.538
Rmeas	0.099	0.053	1.623
Rpim	0.027	0.015	0.504
Number of reflections	950319	3681	3681
<I/σ(I)>	13	40.2	1.7
Completeness [%]	93.2	99.9
Redundancy	12.9	12.7
CC(1/2)	0.998	0.997	0.587

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	285	0.16 M Ca acetate 0.08 M Na Cacodylate pH 6.5 14.4 % (w/v) PEG 8K 20 % (v/v) Glycerol