9NCE

Oxidized Treponema pallidum thioredoxin strain Nichols

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-11-25
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9184
Spacegroup name	P 43 21 2
Unit cell lengths	89.820, 89.820, 33.890
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.590 - 1.960
R-factor	0.20258
Rwork	0.200
R-free	0.25590
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	2.036
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	89.820	2.010
High resolution limit [Å]	1.960	1.960
Rmerge	0.073	1.264
Rmeas	0.077	1.338
Rpim	0.026	0.434
Total number of observations	97225	6581
Number of reflections	10426	717
<I/σ(I)>	14.8	1.5
Completeness [%]	100.0
Redundancy	9.3	9.2
CC(1/2)	0.997	0.862

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	0.2M NaCl, 0.1M Na+/K+ phosphate PH 6.2, 50% v/v PEG 200