4F82

X-ray crystal structure of a putative thioredoxin reductase from Burkholderia cenocepacia

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-05-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.977408
Spacegroup name	P 1 21 1
Unit cell lengths	37.650, 61.970, 69.810
Unit cell angles	90.00, 98.85, 90.00

Refinement procedure

Resolution	46.099 - 1.850
R-factor	0.178
Rwork	0.176
R-free	0.22350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tp9
RMSD bond length	0.014
RMSD bond angle	1.524
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev_1048)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.900
High resolution limit [Å]	1.850	8.270	1.850
Rmerge	0.117	0.042	0.400
Number of reflections	26023	274	1948
<I/σ(I)>	6.36	16.71	2.23
Completeness [%]	95.5	82.5	95.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	289	200 mM magnesium chloride, 25% PEG3350, 100 BIS-TRIS pH 5.50, VAPOR DIFFUSION, SITTING DROP, temperature 289K