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5KTH

Structure of cow mincle complexed with brartemicin

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsSSRL BEAMLINE BL12-2
Synchrotron siteSSRL
BeamlineBL12-2
Temperature [K]100
Detector technologyPIXEL
Collection date2016-01-24
DetectorDECTRIS PILATUS3 6M
Wavelength(s)0.97946
Spacegroup nameP 31 2 1
Unit cell lengths98.332, 98.332, 45.636
Unit cell angles90.00, 90.00, 120.00
Refinement procedure
Resolution33.450 - 2.210
R-factor0.17
Rwork0.168
R-free0.21000
Structure solution methodFOURIER SYNTHESIS
Starting model (for MR)4zrw
RMSD bond length0.014
RMSD bond angle0.983
Data reduction softwareXDS
Data scaling softwareAimless (0.5.17)
Phasing softwarePHENIX
Refinement softwarePHENIX
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]33.45033.4502.270
High resolution limit [Å]2.2009.0602.200
Rmerge0.0780.0540.357
Number of reflections13146
<I/σ(I)>10.8
Completeness [%]99.596.897.8
Redundancy54.45
CC(1/2)0.997
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP8295protein solution: 4.1 mg/mL mincle, 5 mM CaCl2, 10 mM Tris (pH 8.0), 25 mM NaCl and 5 mM brartemicin. Reservoir solution: 25% Peg 3.35K, 0.2 NaCl2, 0.1 M Bis-Tris pH=5.5.

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