9QSI

Crystal Structure of Mycobacterium smegmatis thioredoxin reductase in complex with Z166687084

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	67.770, 67.770, 155.130
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.800 - 1.760
R-factor	0.2096
Rwork	0.208
R-free	0.23360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.059
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]	46.800	1.823
High resolution limit [Å]	1.760	1.760
Number of reflections	41788	4146
<I/σ(I)>	7.13
Completeness [%]	99.9
Redundancy	6.6
CC(1/2)	0.997	0.527

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