Table 3. Statistics for X-ray model refinement.
Values in parentheses are for the highest resolution shell.
| XFEL MESH | XFEL LCP | XFEL cellulose | |
|---|---|---|---|
| Resolution range (Å) | 19.91–1.62 (1.72–1.62) | 17.43–1.65 (1.75–1.65) | 19.9–1.56 (1.64–1.56) |
| Unique reflections | 26445 (4324) | 25034 (4076) | 29528 (4159) |
| Reflections used in refinement | 25613 (4189) | 24247 (3950) | 28598 (4027) |
| Reflections used for R free | 832 (135) | 787 (126) | 929 (132) |
| R work | 0.1362 (0.2398) | 0.1434 (0.2316) | 0.1348 (0.2376) |
| R free | 0.1569 (0.2455) | 0.1671 (0.2367) | 0.1509 (0.2804) |
| No. of non-H atoms | |||
| Total | 1522 | 1558 | 1551 |
| Macromolecules | 1383 | 1399 | 1401 |
| Protein residues | 163 | 163 | 163 |
| R.m.s.d., bonds (Å) | 0.005 | 0.004 | 0.015 |
| R.m.s.d., angles (°) | 0.844 | 0.656 | 1.298 |
| Ramachandran favored (%) | 96.89 | 96.89 | 96.89 |
| Ramachandran allowed (%) | 3.11 | 3.11 | 3.11 |
| Ramachandran outliers (%) | 0.00 | 0.00 | 0.00 |
| Rotamer outliers (%) | 0.68 | 2.68 | 0.00 |
| Clashscore | 3.24 | 1.43 | 1.78 |
| Average B factor (Å2) | |||
| Overall | 26.29 | 26.78 | 29.62 |
| Macromolecules | 24.78 | 25.29 | 28.02 |
| PDB code | 6u5c | 6u5d | 6u5e |
| Ensemble refinement | |||
| R work | 0.1241 | 0.1304 | 0.1296 |
| R free | 0.1477 | 0.1517 | 0.1512 |