5U63

Crystal structure of putative thioredoxin reductase from Haemophilus influenzae

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-30
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97857
Spacegroup name	P 21 21 2
Unit cell lengths	79.313, 153.974, 58.193
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.759 - 1.990
R-factor	0.1484
Rwork	0.147
R-free	0.18190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tde
RMSD bond length	0.009
RMSD bond angle	1.037
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.030
High resolution limit [Å]	1.990	2.000
Rmerge	0.148	1.117
Number of reflections	49269
<I/σ(I)>	25.52	2.46
Completeness [%]	100.0	99.9
Redundancy	25	20.2
CC(1/2)		0.754

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.16 M Mg acetate, 0.08 M Na cacodylate, pH 6.5, 16% PEG 8K, 20% glycerol