4TXO

Crystal structure of the mixed disulfide complex of thioredoxin-like TlpAs(C110S) and copper chaperone ScoIs(C74S)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-05-26
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.97941
Spacegroup name	P 1 21 1
Unit cell lengths	60.030, 173.220, 66.690
Unit cell angles	90.00, 89.97, 90.00

Refinement procedure

Resolution	49.338 - 2.200
R-factor	0.1749
Rwork	0.174
R-free	0.20680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB entries 1jfu 1xzo
RMSD bond length	0.006
RMSD bond angle	1.080
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.300
High resolution limit [Å]	2.200	40.000	2.200
Rmerge	0.147	0.033	1.165
Rmeas	0.158	0.038	1.319
Total number of observations	512163
Number of reflections	68110	8	8161
<I/σ(I)>	10.55	32.38	1.32
Completeness [%]	98.9	57.1	94.7
Redundancy	7.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	277	Crystals were grown with the sitting-drop vapor diffusion technique by mixing 0.75 ul of the TlpA-ScoI complex (10 mg/ml in 10 mM Tris-HCl, pH 8) with 0.75 ul of precipitant solution (final concentration: 3% glycerol, 0.2 M NaSCN and 16.0% (w/v) PEG 3350) and equilibration over 100 ul of well solution (3% Glycerol, 0.2 M NaSCN, 28% PEG 3350).