Table S1.
Data collection and refinement statistics for δ-COP MHD complexed with WxWx(SeMet) and WxxF peptides
| δ-COP MHD W404A SeMet with Dsl1p WxWx(SeMet) peptide | δ-COP MHD W404A SeMet with Gcs1p WxxF peptide | |||
| High remote | Inflection | Peak | ||
| Data collection | ||||
| Beamline | Diamond I03 | Diamond I03 | Diamond I03 | Diamond I04-1 |
| Space group | P1 | P1 | P1 | P212121 |
| Wavelength, Å | 0.97631 | 0.97961 | 0.97949 | 0.9173 |
| Cell dimensions | ||||
| a, b, c, Å | 68.4, 79.4, 163.4 | 68.4, 79.4, 163.4 | 68.4, 79.4, 163.4 | 70.1, 84.9, 148.6 |
| α, β, γ, ° | 79.7, 87.5, 83.6 | 79.7, 87.5, 83.6 | 79.7, 87.5, 83.6 | 90.0, 90.0, 90.0 |
| Resolution range, Å* | 78–2.80 (2.85–2.80) | 78–2.90 (2.90–2.97) | 78–2.80 (2.85–2.80) | 55.9–2.45 (2.55–2.45) |
| Rmerge*,† | 0.126 (1.208) | 0.090 (1.076) | 0.128 (1.855) | 0.105 (0.990) |
| Rmeas*,‡ | 0.149 (2.340) | 0.127 (1.574) | 0.151 (2.214) | 0.114 (1.086) |
| CC1/2*,§ | 0.996 (0.537) | 0.996 (0.532) | 0.996 (0.504) | 0.998 (0.508) |
| Mean I/σI* | 12.9 (1.1) | 10.4 (1.0) | 11.5 (1.0) | 12.5 (1.9) |
| Completeness, %* | 97.8 (97.4) | 83.7 (93.0) | 97.9 (97.4) | 99.9 (99.9) |
| Multiplicity* | 7.0 (7.2) | 3.7 (3.7) | 7.0 (7.2) | 6.5 (5.8) |
| Wilson <B>, Å2 | 86 | 55.7 | ||
| Anomalous completeness, %* | 96.6 (96.6) | 77.6 (87.5) | 96.7 (96.9) | 99.7 (98.4) |
| CC1/2 on Δanom (inner bin)* | 0.191 (0.000) | 0.183 (0.011) | 0.461 (0.031) | 0.205 (0.021) |
| Phasing | ||||
| Rcullis isomorphous | — | 0.705 | 0.713 | |
| Rcullis anomalous | 0.945 | 0.962 | 0.879 | |
| Overall phasing power isomorphous | — | 0.470 | 0.352 | |
| Overall phasing power anomalous | 0.525 | 0.387 | 0.775 | |
| Figure of merit (before/after solvent flattening) | 0.293/0.887 | 0.293/0.887 | 0.293/0.887 | |
| Refinement | ||||
| Resolution range, Å | 77.6–2.80 | 77.6–2.80 | 77.6–2.80 | 55.9–2.45 |
| No. of reflections | 76,847 | 76,847 | 76,847 | 31880 |
| Rwork/Rfree | 0.189/0.234 | 0.189/0.234 | 0.189/0.234 | 0.193/0.258 |
| Number of atoms | ||||
| Protein | 16,445 | 16,445 | 16,445 | 6,156 |
| Ligand/ion | 696 | 696 | 696 | 110 |
| Water | 554 | 554 | 554 | 257 |
| B-factors, Å2 | 92.3 | 92.3 | 92.3 | 32.4 |
| Rmsd from ideal values | ||||
| Bond lengths, Å | 0.012 | 0.012 | 0.012 | 0.013 |
| Bond angles, ° | 1.526 | 1.526 | 1.526 | 1.596 |
| Ramachandran plot | ||||
| Favored region, % | 97.4 | 97.4 | 97.4 | 97.5 |
| Allowed, % | 1.8 | 1.8 | 1.8 | 2.1 |
| Outliers, % | 0.8 | 0.8 | 0.8 | 0.4 |
| Rotamer outliers, % | 2.9 | 2.9 | 2.9 | 4.8 |
| C-beta outliers | 4 | 4 | 4 | 1 |
| PDB ID code | 5FJW | 5FJW | 5FJW | 5FJX |
*
Values in parentheses are for the highest-resolution shell.
†
Rmerge = Σ(Ihl - <Ih>)/Σ(Ihl) where <Ih> is the mean intensity of unique reflection h, summed over all reflections for each observed intensity Ihl.
‡
Rmeas = Σ(n/n – 1)1/2 (Ihl - <Ih>)/Σ(Ihl) where n is the number of observations for unique reflection h with mean intensity <Ih>, summed over all reflections for each observed intensity Ihl.
§
CC1/2 is the correlation coefficient on <I> between random halves of the dataset. Δanom, anomalous difference I+ − I−.