9C1C

Mycobacterium tuberculosis PKS13 acyltransferase serine converted to beta-lactam form by CEC215 via SuFEx reaction

This is a non-PDB format compatible entry.

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	2019-04-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	106.524, 106.524, 258.644
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.250 - 2.220
R-factor	0.19219
Rwork	0.191
R-free	0.23516
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.657
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.160
High resolution limit [Å]	2.050	5.560	2.120
Rmerge	0.143	0.041	1.789
Rmeas	0.151	0.042	2.183
Rpim	0.045	0.012	1.220
Total number of observations	803445
Number of reflections	83855	5143	2605
<I/σ(I)>	3.4
Completeness [%]	89.1	100	56.4
Redundancy	9.6	12.2	2.1
CC(1/2)	0.997	0.999	0.244

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