8HFM

Crystal Structure of Mycobacterium smegmatis MshC

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-12-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.911648
Spacegroup name	P 41 2 2
Unit cell lengths	69.810, 69.810, 236.011
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.320 - 2.410
R-factor	0.2077
Rwork	0.206
R-free	0.23780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3c8z
RMSD bond length	0.004
RMSD bond angle	0.642
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	69.810	2.540
High resolution limit [Å]	2.410	2.410
Rmerge	0.172	2.385
Rmeas	0.175	2.431
Rpim	0.034	0.468
Total number of observations	617009	89091
Number of reflections	23600	3341
<I/σ(I)>	15.3	1.7
Completeness [%]	100.0
Redundancy	26.1	26.7
CC(1/2)	0.999	0.778

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.1	293	Holo protein at 10 mg/mL in 10 mM Tris pH 7, 100 mM NaCl, 2.5 mM 2-mercaptoethanol was mixed with 25 mM CaCl2, 25 mM MgCl2, PEG8000 5-8% (w/v), Morpheus buffer system 2 pH 7.1, ethylene glycol 20% (v/v) in a 1:1 ratio. Suitable crystals were immersed in mother liquor supplemented with 22% (v/v) ethylene glycol as a cryoprotectant and flash frozen in liquid nitrogen for subsequent data collection.