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: 1.5418 Å / Relative weight: 1
Reflection
Resolution: 1.6→34.77 Å / Num. obs: 9395 / % possible obs: 100 % / Observed criterion σ(I): 2 / Redundancy: 5.29 % / Rmerge(I) obs: 0.03 / Net I/σ(I): 27.1
-
Processing
Software
Name
Version
Classification
REFMAC
5.1.24
refinement
CrystalClear
datareduction
CrystalClear
datascaling
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.6→51.99 Å / Cor.coef. Fo:Fc: 0.952 / Cor.coef. Fo:Fc free: 0.929 / SU B: 1.572 / SU ML: 0.056 / Cross valid method: THROUGHOUT / σ(F): 2 / ESU R: 0.108 / ESU R Free: 0.11 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. N TERMINUS OF PEPTIDE IS ACETYLATED WITH ACETIC ANHYDRIDE.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.259
447
4.8 %
RANDOM
Rwork
0.217
-
-
-
obs
0.219
8913
99.6 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK
Displacement parameters
Biso mean: 17.75 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.66 Å2
0 Å2
0 Å2
2-
-
0.66 Å2
0 Å2
3-
-
-
-1.32 Å2
Refinement step
Cycle: LAST / Resolution: 1.6→51.99 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
520
0
0
83
603
LS refinement shell
Resolution: 1.6→1.64 Å / Total num. of bins used: 20 /
Rfactor
Num. reflection
Rfree
0.452
35
Rwork
0.377
605
+
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