Table 1. X-ray data collection and refinement statistics.
| HsNMT2-NHM | HsNMT1-Myr-CoA | HsNMT1-Myr-CoA-1 | |
|---|---|---|---|
| PDB accession code | 4C2X | 4C2Y | 4C2Z |
| Data collection | |||
| Cell dimensions (Å) a, b, c | 49.70, 72.32, 114.69 | 78.74, 178.48, 58.55 | 78.63, 179.12, 58.59 |
| Space group | P212121 | P21212 | P21212 |
| Resolution (Å)* | 57–2.33 (2.41–2.33)* | 72–1.64 (1.67–1.64) | 89–2.08 (2.14–2.08) |
| Rsym (%) | 6.1 (64.4) | 7.0 (70.6) | 15.0 (68.6) |
| I/σI | 15.2 (2.8) | 17.7 (2.4) | 12.9 (3.4) |
| Completeness (%) | 99.9 (99.9) | 98.2 (85.0) | 100 (100) |
| Redundancy | 6.3 (6.6) | 7.1 (6.0) | 7.1 (7.1) |
| CC1/2† | 1.0 (0.84) | 1.0 (0.75) | 1.0 (0.85) |
| Refinement | |||
| No. of unique reflections | 18,414 | 98,990 | 50,468 |
| Rwork/Rfree | 21.8/28.8 | 17.0/22.1 | 16.9/23.8 |
| No. of atoms | 3,345 | 7,569 | 7,221 |
| Protein | 3,212 | 6,571 | 6,434 |
| Ligand | NA | NA | 64 |
| Co-factor | 64 | 126 | 126 |
| Water | 68 | 802 | 537 |
| B-factors (Å2) | |||
| All atoms | 54.4 | 22.0 | 25.9 |
| Protein | 54.5 | 20.9 | 25.3 |
| Ligand | NA | NA | 41.2/78.6‡ |
| Co-factor | 45.2 | 15.7 | 18.7 |
| Water | 49.5 | 30.0 | 29.9 |
| r.m.s.d.§ | |||
| Bond lengths (Å) | 0.013 | 0.021 | 0.023 |
| Bond angles (°) | 1.672 | 2.230 | 2.283 |
NA, not applicable; PDB, protein database.
*Highest resolution shell is shown in parentheses.
†Pearson correlation coefficient between two random half-data sets68.
‡B-factor for ligand in chain A/chain B.
§r.m.s.d. of bond lengths or bond angles from ideal geometry.