9NCG

Marpharsen 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	2012-11-25
Detector	ADSC QUANTUM 315
Wavelength(s)	0.918400
Spacegroup name	P 43 21 2
Unit cell lengths	89.050, 89.050, 35.176
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.860 - 2.640
R-factor	0.21116
Rwork	0.209
R-free	0.25464
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.733
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]	44.530	2.760
High resolution limit [Å]	2.640	2.640
Rmerge	0.048	0.543
Rmeas	0.051	0.582
Rpim	0.018	0.203
Total number of observations	38682	5021
Number of reflections	4498	586
<I/σ(I)>	33.6	6.3
Completeness [%]	99.4
Redundancy	8.6	8.6
CC(1/2)	0.999	0.954

Crystallization Conditions

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