8CCI

Crystal structure of Mycobacterium smegmatis thioredoxin reductase

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	2021-02-26
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	P 31 2 1
Unit cell lengths	67.790, 67.790, 155.110
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.810 - 1.560
R-factor	0.2103
Rwork	0.209
R-free	0.23530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5uth
RMSD bond length	0.007
RMSD bond angle	0.918
Data reduction software	XDS (XDSAPP 3.1.5)
Data scaling software	XSCALE (XDSAPP 3.1.5)
Phasing software	PHASER (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.810	1.616
High resolution limit [Å]	1.560	1.560
Number of reflections	59648	5883
<I/σ(I)>	12.01	0.51
Completeness [%]	99.7
Redundancy	9.8
CC(1/2)	0.990	0.500

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