8RX5

Mycothione reductase from M. tuberculosis with FAD and NADPH

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	2023-02-11
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.967697
Spacegroup name	P 42 21 2
Unit cell lengths	174.171, 174.171, 260.219
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	77.890 - 3.250
R-factor	0.213
Rwork	0.211
R-free	0.24850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.482
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]	77.890	3.420
High resolution limit [Å]	3.250	3.250
Rmerge	0.264	0.904
Rmeas	0.288	1.017
Rpim	0.114	0.449
Total number of observations	397206	43600
Number of reflections	63666	9170
<I/σ(I)>	5.7	1.6
Completeness [%]	99.9
Redundancy	6.2	4.8
CC(1/2)	0.985	0.655

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277.15	PEG8000, Sodium chloride, Bis-Tris