8RX6

Mycothione reductase from Mycobacterium tuberculosis in complex with Respiri-1093

This is a non-PDB format compatible entry.

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	2023-09-12
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.967697
Spacegroup name	P 42 21 2
Unit cell lengths	175.757, 175.757, 261.684
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	112.260 - 3.420
R-factor	0.2349
Rwork	0.233
R-free	0.26990
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.470
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]	112.260	3.600
High resolution limit [Å]	3.420	3.420
Rmerge	0.572	3.432
Rmeas	0.608	3.649
Rpim	0.204	1.228
Total number of observations	508699	71897
Number of reflections	56242	8090
<I/σ(I)>	5.2	1.7
Completeness [%]	100.0
Redundancy	9	8.9
CC(1/2)	0.976	0.597

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277.15	PEG 8000, sodium chloride, bis-tris