5UTH

Crystal structure of thioredoxin reductase from Mycobacterium smegmatis in complex with FAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2009-06-22
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 31 2 1
Unit cell lengths	69.280, 69.280, 153.800
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.976 - 1.950
R-factor	0.1691
Rwork	0.167
R-free	0.20190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2a87 as found by morda
RMSD bond length	0.006
RMSD bond angle	0.802
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.976	50.000	2.000
High resolution limit [Å]	1.950	8.720	1.950
Rmerge	0.059	0.021	0.398
Rmeas	0.062	0.022	0.452
Number of reflections	31655	425	2154
<I/σ(I)>	24.69	67.18	3.27
Completeness [%]	98.8	97	93.7
Redundancy	9.399	8.887	4.398
CC(1/2)	1.000	1.000	0.937

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	290	AnatraceTop96 screen, E1: 2M Ammonium sulfate, 100mM BisTris pH 5.5: MysmA.00058.a.B1.PS38133 at 22.8mg/ml + 3mM NADP. Over night soak with 5x drop volume of FAD in reservoir: cryo: 3M Ammonium sulfate; tray 248209h3, puck xtp3-5.