8CCK

Crystal structure of Mycobacterium smegmatis thioredoxin reductase in complex with fragment F2X-Entry H07

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	68.020, 68.020, 155.220
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.920 - 1.630
R-factor	0.2157
Rwork	0.214
R-free	0.24190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8cci
RMSD bond length	0.008
RMSD bond angle	1.065
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]	46.920	1.688
High resolution limit [Å]	1.630	1.630
Number of reflections	52873	5189
<I/σ(I)>	10.6	0.53
Completeness [%]	99.7
Redundancy	9.9
CC(1/2)	0.990	0.450

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