9QSK

Crystal Structure of Mycobacterium smegmatis thioredoxin reductase in complex with Z741560256

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-02-28
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9184
Spacegroup name	P 31 2 1
Unit cell lengths	67.250, 67.250, 155.430
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.610 - 2.030
R-factor	0.2122
Rwork	0.210
R-free	0.25560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.973
Data reduction software	XDS (3.1.9c)
Data scaling software	XDS (3.1.9c)
Phasing software	PHENIX (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.610	2.105
High resolution limit [Å]	2.030	2.030
Number of reflections	26954	2646
<I/σ(I)>	7.65
Completeness [%]	99.6
Redundancy	6.5
CC(1/2)	0.994	0.994

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293.15	2.16 M Sodium malonate dibasic monohydrate, 10% glycerol , soaked with 5% DMSO