Table S1.
Data collection and refinement statistics of CotH structures
| Crystal | SeMet peak* | Native apo CotH | Native CotH + AMP |
| Space group | P212121 | P212121 | P212121 |
| Cell constants (Å) | a = 53.25, b = 63.79, c = 118.56 | a = 52.76, b = 63.52, c = 118.28 | a = 52.76, b = 63.52, c = 118.28 |
| Wavelength (Å) | 0.97935 | 0.97935 | 0.97935 |
| Resolution range (Å) | 33.65–1.47 (1.50–1.47) | 26.84–1.60 (1.63–1.60) | 52.76–1.40 (1.42–1.40) |
| Unique reflections | 68,648 (2,909) | 54,130 (2,683) | 74,634 (2,769) |
| Multiplicity | 5.4 (2.7) | 4.7 (3.5) | 4.6 (3.1) |
| Data completeness (%) | 98.6 (84.9) | 99.9 (99.9) | 94.7 (71.2) |
| Rmerge† (%) | 7.8 (79.7) | 9.2 (100.0) | 6.5 (81.0) |
| Rpim‡ (%) | 3.6 (52.3) | 5.4 (75.5) | 3.2 (49.5) |
| I/σ(I) | 22.6 (1.1) | 19.7 (1.5) | 63.6 (4.2) |
| Wilson B-value, Å2 | 13.1 | 12.5 | 17.8 |
| Phase determination | |||
| Anomalous scatterers | Selenium, nine of nine possible sites | ||
| Figure of merit (33.65–1.47) (Å) | 0.38 | ||
| Refinement statistics | |||
| Resolution range (Å) | 26.82–1.63 (1.69–1.63) | 28.29–1.40 (1.44–1.40) | |
| No. of reflections, Rwork/Rfree | 49,815/1,310 (4,918/126) | 74,575/2,000 (3,732/103) | |
| Data completeness (%) | 98.8 (91.0) | 94.6 (70.0) | |
| Atoms, non-H protein/ions/nucleotide/solvent | 3,028/4/NA/359 | 3,053/6/23/306) | |
| Rwork (%) | 15.6 (22.2) | 17.0 (34.7) | |
| Rfree (%) | 17.1 (25.5) | 18.4 (39.4) | |
| Rmsd bond length (Å) | 0.016 | 0.021 | |
| Rmsd bond angle (°) | 0.93 | 0.78 | |
| Mean B-value (protein/ions/nucleotide/solvent) (Å2) | 19.3/29.1/NA/29.3 | 22.2/31.2/23.8/29.2 | |
| Ramachandran plot (favored/additional/disallowed)§ (%) | 97.5/2.5/0 | 97.3/2.7/0 | |
| Maximum-likelihood coordinate error | 0.14 | 0.20 | |
| Missing residues | None | None | |
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Data for the outermost shell are given in parentheses.
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↵* Bijvoet-pairs were kept separate for data processing.
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↵† Rmerge = 100 ΣhΣi|Ih,i − 〈Ih〉|/ΣhΣi 〈Ih,i〉, where the outer sum (h) is over the unique reflections and the inner sum (i) is over the set of independent observations of each unique reflection.
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↵‡ Rpim = 100 ΣhΣi [1/(nh−1)]1/2|Ih,i − 〈Ih〉|/ΣhΣi 〈Ih,i〉, where nh is the number of observations of reflections h.
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↵§ As defined by the validation suite MolProbity (72).
