8CCM

Crystal structure of Mycobacterium smegmatis thioredoxin reductase in complex with Compound 2-06

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	2022-04-14
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9184
Spacegroup name	P 31 2 1
Unit cell lengths	68.150, 68.150, 154.890
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.860 - 1.730
R-factor	0.2019
Rwork	0.201
R-free	0.22360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8cci
RMSD bond length	0.008
RMSD bond angle	0.984
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]	46.940	1.792
High resolution limit [Å]	1.730	1.730
Number of reflections	44354	4394
<I/σ(I)>	8.81	0.54
Completeness [%]	99.8
Redundancy	9.9
CC(1/2)	0.990	0.490

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	293.15	Sodium malonate dibasic monohydrate 2.16 M, Glycerol 10%, pH7.4