9NCL

Arsenic treated 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	2017-08-16
Detector	ADSC QUANTUM 315
Wavelength(s)	0.953728
Spacegroup name	P 61
Unit cell lengths	48.624, 48.624, 91.989
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.080 - 1.700
R-factor	0.17131
Rwork	0.169
R-free	0.21376
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	2.129
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.100	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.059	0.742
Rmeas	0.064	0.806
Rpim	0.024	0.310
Total number of observations		4567
Number of reflections	13484	693
<I/σ(I)>	16	2.3
Completeness [%]	99.6
Redundancy	6.9	6.6
CC(1/2)	0.999	0.894

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	0.15 M DL-Malic acid pH 7.0, 20% PEG 3350