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The pmTcDH complex structure with an inhibitor SeCN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-02-25
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.967700
Spacegroup name	P 21 21 21
Unit cell lengths	67.030, 96.670, 147.250
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.140 - 1.800
R-factor	0.19116
Rwork	0.189
R-free	0.23533
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	2.256
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.850
High resolution limit [Å]	1.800	10.000	1.800
Rmerge	0.077	0.069	0.987
Rmeas	0.087	0.080	1.130
Number of reflections	86192	548	6745
<I/σ(I)>	12.22
Completeness [%]	96.5
Redundancy	4.3
CC(1/2)	0.996	0.986	0.758

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		288	0.2M Sodium formate, 20% PEG 3350