9QSD

Crystal Structure of Mycobacterium smegmatis thioredoxin reductase in complex with Z854627136

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	67.920, 67.920, 155.565
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.440 - 1.870
R-factor	0.2108
Rwork	0.209
R-free	0.25060
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.073
Data reduction software	DIALS (2.2.10-g6dafd9427)
Data scaling software	DIALS (2.2.10-g6dafd9427)
Phasing software	PHENIX (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.440	1.937
High resolution limit [Å]	1.870	1.870
Number of reflections	35119	3214
<I/σ(I)>	7.88
Completeness [%]	99.0
Redundancy	6.2
CC(1/2)	0.995	0.316

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