3VFI

Crystal Structure of a Metagenomic Thioredoxin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2011-12-19
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	30.219, 55.364, 54.435
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.750
Rwork	0.201
R-free	0.23270
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	1.102
RMSD bond angle	0.007
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER (2.4.0)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.760
High resolution limit [Å]	1.730	4.692	1.730
Rmerge	0.075	0.047	0.170
Number of reflections	9812
<I/σ(I)>	23.2
Completeness [%]	97.2	94.2	72.7
Redundancy	4.3	5.9	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.44	289	0.27M Tris-HCL pH 8.44 13.52% (w/v) PEG 1000 13.52% (w/v) PEG 3350 13.52% (w/v) MPD 0.03M NaF 0.03M NaBr 0.03M NaI 0.4uL@ 10mg/mL + 0.4uL, VAPOR DIFFUSION, SITTING DROP, temperature 289K