8QCK

Crystal structure of mycothiol disulfide reductase Mtr from Mycobacterium smegmatis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-10-05
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.91840
Spacegroup name	C 2 2 21
Unit cell lengths	51.959, 209.563, 241.871
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.370 - 4.700
R-factor	0.2972
Rwork	0.292
R-free	0.33840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8qcj
RMSD bond length	0.003
RMSD bond angle	0.826
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.400	5.250
High resolution limit [Å]	4.700	4.700
Rmerge	0.635	1.183
Rmeas	0.695	1.292
Rpim	0.278	0.514
Number of reflections	7284	2015
<I/σ(I)>	3	1.6
Completeness [%]	99.9	99.9
Redundancy	6.1	6.3
CC(1/2)	0.942	0.847

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.02 M magnesium chloride hexahydrate, 0.1 M HEPES pH 7.5 and 22% (w/v) poly-(acrylic acid sodium salt) 5,100, and a protein concentration of 12.5 mg/mL.