The two programs give the same ratios for 1,462 tested 6V5D subsets within 1e-9.
A separately written quaternion rotation program reproduces the reported coordinate results for 1,462 tested subsets of the 6V5D ubiquitin ensemble. All subset membership lists and top-ten overlap counts match exactly; the largest ratio difference is 2.6645352591003757e-15, within fixed absolute and relative tolerances of 1e-9. The comparison does not test true refinement-group membership: the deposited-model-to-group map is absent. The measured ratio describes fitted coordinate spread in one fixed deposited ensemble, not physical uncertainty, model accuracy, motion timescales, or biological causality.
protein structure · ubiquitin · coordinate dispersion · quaternion rotation · numerical reproduction · 6V5D
References
5- Illustrative octet labels yield different conditional alignment-sensitivity ranges for 6V5D sci:sha256:14416a328d7ecf81f5c9e83364850a96be84118ee6537e3e8f82286ee87b648b
[Legacy relation: reproduces] The new quaternion rotation code reproduces all 1,462 subset ratios, rank correlations, and overlap counts from the target numerical pilot. It uses the same checked public data and selections. It does not supply or test the missing true refinement-group map.
- usesdoi:10.2210/pdb6v5d%2Fpdb
The calculations use the deposited 6V5D coordinate ensemble and entry metadata.
- doi:10.1007/s10858-019-00288-8
- doi:10.1364/JOSAA.4.000629
- doi:10.1371/journal.pcbi.0040043
Cited by
1 publicationPublic catalog entries on Sciscape.
- usesThe two coordinate alignments change methyl axis order by at most 0.010554 in the 176-model 6V5D ensemble.
Used the two C-alpha fitting ranges, equal model weights, iterative mean, and stopping criteria to define a new bond-order check. No prior code was executed and no coordinate-dispersion replication is claimed.