9C1V

M. tuberculosis PKS13 acyltransferase (AT) domain in complex with SuFEx inhibitor CMX410

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	120
Detector technology	PIXEL
Collection date	2024-05-23
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.97648
Spacegroup name	P 41 21 2
Unit cell lengths	106.531, 106.531, 259.042
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.260 - 2.570
R-factor	0.1959
Rwork	0.194
R-free	0.23820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.102
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.260	2.650
High resolution limit [Å]	2.570	2.570
Rmerge	0.322	3.369
Rpim	0.131
Number of reflections	48517	4391
<I/σ(I)>	9.3
Completeness [%]	100.0
Redundancy	9.3
CC(1/2)	0.993	0.353

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	289	0.1 M HEPES pH7.5, 1.8 M AmSO4, 4-6% PEG400