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The N (≥1000) lowest-energy structures are clustered using the pairwise rmsd as the distance measure and a 9 Å clustering radius.
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We tested this using the pairwise phase consistency (PPC) as a measure of spike-field coherence24.
We first align scans pairwise with each other and use the pairwise alignments as constraints that the multiview step enforces while evenly diffusing the pairwise registration errors.
With position estimates computed using MDS, which jointly uses the pairwise distance estimates, we can compute new pairwise distance estimates.
Significantly, the structural models based on CXMS restraints encompassed the known crystal structure of CDK9/Cyclin-T1, and the pairwise RMS difference between the CXMS model and the PDB structure was as small as 2.86 Å (Fig. 3B).
Superposition of the overall structure of TTE-HsdS and two other HsdS subunits (Mja-HsdS and Mge-HsdS) using the DALI PAIRWISE COMPARISON SERVER gave an rmsd of 8.1 Å for 360 structurally equivalent Cα atoms and 11.1 Å for 321 structurally equivalent Cα atoms (Figure S2A).
(right column) obtained by using the rms(dv) values and Eq. 4 at 25°C: rms dV)= kT/2?)×ro.
? (right column in table) obtained by using the rms(dv) values and Eq. 4 at 25°C: rms dV)= kT/2?)×ro.
The average pairwise rmsd of the solutions in the favored cluster is 36 Å, or 30 Å if the poorly determined eIF3g-RRM domain is omitted from the rmsd calculation.
We later confirmed the expression of these candidate genes in the mouse RMS using the microarray data of laser microdissected RMS generated by Khodosevich et al. [ 34].
The rmsd distance matrix identified two dominant clusters of similar structures, here named cluster 1 and 2, with cluster 1 being more populated and scoring better than cluster 2. The overall precision (calculated as the average pairwise rmsd) for cluster 1 and 2 was ∼36 and ∼41 Å, respectively, for both ensembles.
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