9C1D

Mycobaterium tuberculosis Pks13 acyltransferase incubated with DMSO

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	106.183, 106.183, 259.679
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.140 - 2.050
R-factor	0.1923
Rwork	0.191
R-free	0.22140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.569
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.090
High resolution limit [Å]	2.050	5.560	2.050
Rmerge	0.092	0.044	0.991
Rmeas	0.096	0.046	1.035
Rpim	0.027	0.013	0.295
Total number of observations	1139148
Number of reflections	93969	5123	4658
<I/σ(I)>	5.9
Completeness [%]	100.0	99.9	100
Redundancy	12.1	12.4	11.4
CC(1/2)	0.997	0.999	0.863

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	290	0.1 M HEPES pH 7.5, 1.8 M (NH)4SO4, 4%-6% PEG400