Table 1 Crystallographic data collection and refinement statistics.
| Â | Gspfld | |
|---|---|---|
Crystal form 1 | Crystal form 2 | |
Data collection | ||
Beamline | Proxima 2 | Proxima 2 |
Wavelength, Ã… | 0,9801 | 0,9801 |
Space group | I 4122 | P 212121 |
Unit cell, Å | a = b = 100.44, c = 98.85 | a = 23.40, b = 64.79, c = 98.95 |
Mosaicity, ° | 0.097 | 0.191 |
Rotation per image, ° | 0,1 | 1 |
Total rotation angle, ° | 180 | 105 |
Data anisotropy limits, Å | a = b = 2.5, c = 3.0 | — |
Resolution, Å | 50–2.5 (2.65–2.5) | 40–2.0 (2.2–2.0) |
Measured reflections | 117278 (17056) | 43482 (7012) |
Unique reflections | 9039 (1419) | 10733 (1707) |
Completeness, % | 99.7 (98.5) | 99.3 (99.0) |
Multiplicity | 12.97 (12.02) | 4.05 (4.11) |
I/σ(I) | 16.56 (1.36) | 7.42 (1.56) |
Rmeas, % | 13.0 (225.6) | 15.7 (93.6) |
CC1/2, % | 99.9 (54.7) | 99.6 (79.2) |
Refinement | ||
Reflections in refinement | 9025 | 10720 |
Reflections in Rfree set | 902 | 1073 |
Rwork, % | 0.201 | 0.222 |
Rfree, % | 0.220 | 0.269 |
Non-H atoms | 623 | 1270 |
Protein | 605 | 1186 |
Ligands | 6 | — |
Water | 12 | 96 |
RMS bonds, Ã… | 0.004 | 0.004 |
RMS angles, ° | 0.805 | 0.681 |
Ramachandran outliers/favoured (%) | 0/98.7 | 0/100 |
Rotamer outliers/favoured (%) | 0/87.1 | 1.65/88.62 |
PDB code | 5n7l | 6ghu |
