6CKP

Crystal structure of a thioredoxin domain 2 from Brucella melitensis at 1.15 Angstrom resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2018-02-08
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 41
Unit cell lengths	40.240, 40.240, 63.820
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.150
R-factor	0.1417
Rwork	0.141
R-free	0.16120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2yj7
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	40.240	1.180
High resolution limit [Å]	1.150	5.140	1.150
Rmerge	0.055	0.036	0.569
Rmeas	0.060	0.040	0.625
Number of reflections	36050	419	2662
<I/σ(I)>	15.15	36.82	2.78
Completeness [%]	100.0	99.3	100
Redundancy	6.07	5.816	5.956
CC(1/2)	0.999	0.997	0.823

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	290	0.4 mg/mL BrabA.00029.a.A1.PB00087 with Emerald Biostructures Primary Precipitant #18 (2 M lithium sulfate, 2% PEG400, 100 mM Tris base, pH 8.5), dc, lbx1-3