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4TSH

A Novel Protein Fold Forms an Intramolecular Lock to Stabilize the Tertiary Structure of Streptococcus mutans Adhesin P1

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsCHESS BEAMLINE A1
Synchrotron siteCHESS
BeamlineA1
Temperature [K]93
Detector technologyCCD
Collection date2014-05-05
DetectorADSC QUANTUM 210
Wavelength(s)0.987
Spacegroup nameC 1 2 1
Unit cell lengths197.521, 68.887, 81.278
Unit cell angles90.00, 96.82, 90.00
Refinement procedure
Resolution35.847 - 2.000
R-factor0.1706
Rwork0.170
R-free0.20750
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)3qe5
RMSD bond length0.022
RMSD bond angle1.238
Refinement softwarePHENIX ((phenix.refine: 1.9_1692))
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]35.850
High resolution limit [Å]2.000
Rmerge0.0900.649
Number of reflections73061
<I/σ(I)>18.52.07
Completeness [%]99.897
Redundancy3.83.7
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP7.5295Crystals were routinely grown at room temperature using the hanging drop vapor diffusion method by mixing 4uL of concentrated NA1/P3C with a mother liquor solution of 24% polyethylene glycol (PEG) 4000, 150mM ammonium phosphate, at pH 7.5. Crystals formed as large plate clusters within approximately 2 weeks. Following initial crystal growth, 8uL of a solution containing 45% PEG 4000, 100mM ammonium phosphate, at pH 7.5 was added to the crystal drop to facilitate the removal of water from the crystal and improve diffraction quality by producing a more compact and ordered crystal lattice

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