8HFN

Crystal Structure of Mycobacterium smegmatis MshC in Complex with Compound 7b

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.774900
Spacegroup name	P 61
Unit cell lengths	166.021, 166.021, 51.359
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	54.340 - 1.980
R-factor	0.1861
Rwork	0.185
R-free	0.20790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3c8z
RMSD bond length	0.004
RMSD bond angle	0.756
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]	143.780	2.030
High resolution limit [Å]	1.980	1.980
Rmerge	0.088	1.330
Rmeas	0.093	1.397
Rpim	0.029	0.427
Total number of observations	579501	41640
Number of reflections	56869	3944
<I/σ(I)>	13.3	2.3
Completeness [%]	100.0
Redundancy	10.2	10.6
CC(1/2)	0.998	0.867

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	Holo protein at 10 mg/mL in 10 mM Tris-HCl pH 7, 100 mM NaCl and 2.5 mM 2-mercaptoethanol was mixed withf 1 mM compound 7b and 1 mM TCEP (final concentrations) and incubated on ice for 1 hr. Crystals of MshC in complex with compound 7b were grown in the Morpheus screen by dispensing droplets comprised of 300 nL protein mixture and 150 nL reservoir solution containing PEG550MME 20% (v/v), PEG20000 10% (w/v), Morpheus divalent 60 mM and Morpheus buffer system 3 pH 8.5.