4TSH

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE A1
Synchrotron site	CHESS
Beamline	A1
Temperature [K]	93
Detector technology	CCD
Collection date	2014-05-05
Detector	ADSC QUANTUM 210
Wavelength(s)	0.987
Spacegroup name	C 1 2 1
Unit cell lengths	197.521, 68.887, 81.278
Unit cell angles	90.00, 96.82, 90.00

Refinement procedure

Resolution	35.847 - 2.000
R-factor	0.1706
Rwork	0.170
R-free	0.20750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qe5
RMSD bond length	0.022
RMSD bond angle	1.238
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.850
High resolution limit [Å]	2.000
Rmerge	0.090	0.649
Number of reflections	73061
<I/σ(I)>	18.5	2.07
Completeness [%]	99.8	97
Redundancy	3.8	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	Crystals 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