9QS8

Crystal Structure of Mycobacterium smegmatis thioredoxin reductase in complex with Z2997505083

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-01-15
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9184
Spacegroup name	P 31 2 1
Unit cell lengths	68.220, 68.220, 154.480
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.930 - 1.860
R-factor	0.2034
Rwork	0.201
R-free	0.24140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.976
Data reduction software	XDS (3.1.9d)
Data scaling software	XDS (3.1.9d)
Phasing software	PHENIX (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.930	1.926
High resolution limit [Å]	1.860	1.860
Rmerge	0.161
Rmeas	0.175
Number of reflections	35825	3516
<I/σ(I)>	10.91
Completeness [%]	99.9
Redundancy	6.5
CC(1/2)	0.997	0.358

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	293.15	2.16 M Sodium malonate dibasic monohydrate, 10% glycerol, soaked with 5% DMSO