Journal: Biochemistry / Year: 2006 Title: Coiled coils at the edge of configurational heterogeneity. Structural analyses of parallel and antiparallel homotetrameric coiled coils reveal configurational sensitivity to a single solvent- ...Title: Coiled coils at the edge of configurational heterogeneity. Structural analyses of parallel and antiparallel homotetrameric coiled coils reveal configurational sensitivity to a single solvent-exposed amino acid substitution. Authors: Yadav, M.K. / Leman, L.J. / Price, D.J. / Brooks 3rd, C.L. / Stout, C.D. / Ghadiri, M.R.
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.979 Å / Relative weight: 1
Reflection
Resolution: 1.9→50 Å / Num. obs: 7118 / % possible obs: 100 % / Observed criterion σ(I): 2 / Redundancy: 10.9 % / Rmerge(I) obs: 0.06 / Net I/σ(I): 20.6
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Processing
Software
Name
Version
Classification
REFMAC
5.2.0005
refinement
HKL-2000
datareduction
HKL-2000
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.9→56.52 Å / Cor.coef. Fo:Fc: 0.904 / Cor.coef. Fo:Fc free: 0.884 / SU B: 3.802 / SU ML: 0.113 / Cross valid method: THROUGHOUT / ESU R: 0.174 / ESU R Free: 0.166 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. HIGH R-FREE BUT CONSISTENT WITH RELATED SEQUENCES IN SAME LATTICE. ELECTRON DENSITY MAPS ARE EXCELLENT.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.319
326
4.6 %
RANDOM
Rwork
0.282
-
-
-
obs
0.284
6759
96.4 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK