4TXV

Crystal structure of the mixed disulfide intermediate between thioredoxin-like TlpAs(C110S) and subunit II of cytochrome c oxidase CoxBPD (C233S)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	77
Detector technology	PIXEL
Collection date	2013-11-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	74.830, 81.640, 109.370
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.420 - 2.000
R-factor	0.1654
Rwork	0.163
R-free	0.21160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB entriues 1JFU and 1m56
RMSD bond length	0.017
RMSD bond angle	1.825
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0071)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.063	0.019	0.817
Rmeas	0.074	0.022	0.963
Total number of observations	301989
Number of reflections	45680	966	6323
<I/σ(I)>	13.57	54.34	1.62
Completeness [%]	98.8	98.3	96.6
Redundancy	3.48

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	292	20% PEG2000 MME, 0.8M formic acid/NaOH, 0.1 M Na-cacodylate