Table 3.
Crystallographic data collection and refinement statistics for rcSHMT structures determined in this work.
| Wild type | T254A | T254A + gly. | T254A + L-ser. | T254C | T254C + gly. | T254C + L-ser. | |
|---|---|---|---|---|---|---|---|
| Cell/space group | 115.6,115.6,156.0 P41 |
115.1,115.1,157.4 P41 |
115.0,115.0,156.8 P41 |
115.5,115.5,156.3 P41 |
114.0,114.0,154.7 P41 |
114.6,114.6,156.9 P41212 |
114.0,114.0,155.6 P41 |
| Resolution | 119.0–2.10 (2.16–2.10) | 111.8–2.55 (2.62–2.55) | 20.0–2.65 (2.72–2.65) | 115–2.40 (2.46–2.40) | 111.8–2.40 (2.46–2.40) | 90.0–2.65 (2.72–2.65) | 111.8–2.55 (2.62–2.55) |
| Completeness (%) | 98.5 (98.2) | 92.2 (87.9) | 99.6 (99.8) | 88.3 (85.8) | 90.1 (86.9) | 69.6 (62.0) | 90.9 (76.9) |
| R work | .199 (.248) | .201 (.306) | .203 (.292) | .197 (.247) | .195 (.242) | .221 (.333) | .202 (.284) |
| R free | .242 (.316) | .271 (.432) | .277 (.399) | .258 (.318) | .256 (.346) | .305 (.414) | .263 (.362) |
| N work | 105631 (7668) | 55295 (3849) | 52905 (3769) | 63363 (4478) | 62364 (4393) | 19976 (1244) | 52787 (5963) |
| N free | 11736 (845) | 6204 (426) | 5968 (406) | 7156 (510) | 7009 (470) | 1654 (96) | 5963 (375) |
| 〈B protein〉 | 30.8 | 44.8 | 34 | 37.3 | 39.4 | 36.6 | 38 |
| 〈B water〉 | 39.8 | 43.8 | 34.6 | 37.3 | 41.9 | NA | 40.1 |
| RMSD from ideal | |||||||
| Bond lengths | 0.008 | 0.007 | 0.007 | 0.006 | 0.006 | 0.006 | 0.007 |
| Bond angles | 1.3 | 1.24 | 1.22 | 1.13 | 1.13 | 1.08 | 1.16 |
| Ramachandran plot | |||||||
| Favored | 1460 | 1424 | 1403 | 1425 | 1435 | 702 | 1427 |
| Additionally allowed | 123 | 142 | 142 | 146 | 133 | 69 | 128 |
| Generously allowed | 13 | 8 | 9 | 12 | 15 | 6 | 12 |
| Forbidden | 3 | 7 | 9 | 5 | 5 | 7 | 10 |
| MolProbity score | 1.73 (93%) | 2.04 (96%) | 2.04 (97%) | 1.88 (96%) | 1.81 (97%) | 2.24 (93%) | 2.00 (96%) |