4POB

Crystal structure of a thioredoxin Rv1471 ortholog from Mycobacterium abscessus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2014-02-06
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 21 21 21
Unit cell lengths	37.500, 47.490, 108.750
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.870 - 1.700
R-factor	0.1669
Rwork	0.165
R-free	0.19770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2l4q
RMSD bond length	0.011
RMSD bond angle	1.517
Data scaling software	XSCALE
Phasing software	BALBES
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.740
High resolution limit [Å]	1.700	7.600	1.700
Rmerge	0.051	0.019	0.523
Number of reflections	21770	268	1590
<I/σ(I)>	20.22	55.42	3.03
Completeness [%]	98.5	89.6	99.9
Redundancy	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.9	289	SSGCID-MyabA.01255.a at 15.42 mg/mL against MCSG screen condition B4, 0.2 M sodium thiocyanate pH 6.9, 25% PEG 3350 supplemented with 20% ethylene glycol as cryo-protectant, crystal tracking ID 252343d4, unique puck ID ekd3-10, VAPOR DIFFUSION, SITTING DROP, temperature 289K