9QSG

Crystal Structure of Mycobacterium smegmatis thioredoxin reductase in complex with Z1280094148

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 6M
Wavelength(s)	0.9184
Spacegroup name	P 31 2 1
Unit cell lengths	68.160, 68.160, 154.950
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.950 - 1.910
R-factor	0.2044
Rwork	0.202
R-free	0.25010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.026
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]	46.950	1.978
High resolution limit [Å]	1.910	1.910
Number of reflections	33162	3242
<I/σ(I)>	8.99
Completeness [%]	99.9
Redundancy	6.6
CC(1/2)	0.995	0.337

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