9C2R

M. tuberculosis PKS13 acyltransferase (AT) domain sulfate free apo form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	120
Detector technology	PIXEL
Collection date	2022-10-27
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9201
Spacegroup name	P 41 21 2
Unit cell lengths	106.566, 106.566, 259.212
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.140 - 2.180
R-factor	0.2006
Rwork	0.199
R-free	0.23790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.066
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]	98.560	2.394
High resolution limit [Å]	2.180	2.180
Rmerge	0.158	1.352
Rpim	0.056	0.515
Number of reflections	59856	2993
<I/σ(I)>	10.3
Completeness [%]	94.3
Redundancy	8.8
CC(1/2)	0.998	0.619

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	278	0.1 M HEPES pH 7.5, 1.7 M (NH4)2SO4, 4-6% PEG 400