7A1C

LdtMT2 with covalent adduct derived from N-Thio-beta-lactam 1a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	50.212, 75.383, 68.347
Unit cell angles	90.00, 111.55, 90.00

Refinement procedure

Resolution	39.700 - 1.770
R-factor	0.1801
Rwork	0.179
R-free	0.20840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lbg
RMSD bond length	0.011
RMSD bond angle	1.475
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.700	1.800
High resolution limit [Å]	1.770	1.770
Rmerge	0.061	0.434
Rpim	0.055	0.322
Number of reflections	44182	1426
<I/σ(I)>	11.7	2.4
Completeness [%]	95.5	54
Redundancy	2.8	2.7
CC(1/2)	0.997	0.840

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.25	293	Well solution: 0.1 M Na-Citrate pH 4.25 / 17.5% PEG 6K JM12 was added to the soaking solution at 4 mM concentration. In the soaking drop, Citrate is replaced by Acetate (0.3 M) 150 mM NaCl 0.1 M Bis-Tris pH 6.2 0.3 M Na-Acetate pH 5.2 25% PEG 6K PEG 6K INCREASED to 25% FOR CRYO-PROTECTION