Table 1.
Crystallographic Data Collection and Refinement Statistics
| Data Collection and Refinement Statistics | MMB-1 Cas6 |
|---|---|
| Data Collection | |
| PDB ID | 6DD5 |
| Wavelength (Å) | 0.9765 |
| Resolution range (Å) | 48.0−2.85 (2.95−2.85) |
| Space group | P212121 |
| Unit cell: a, b, c (Å) | 92.3, 110.8, 192.9 |
| Total reflections | 695,870 (69,476) |
| Unique reflections | 46,940 (4,611) |
| Multiplicity | 14.8 (15.1) |
| Completeness (%) | 100 (100) |
| Mean I/sigma (I) | 17.7 (2.4) |
| Wilson B-factor | 54.1 |
| R-merge | 0.194 (1.43) |
| R-meas | 0.201 (1.48) |
| R-pim | 0.052 (0.380) |
| CC1/2 | 0.997 (0.777) |
| CC* | 1 (0.935) |
| Refinement | |
| Reflections used in refinement | 46,929 (4,610) |
| Reflections used for R-free | 2,277 (202) |
| R-work | 0.187 |
| R-free | 0.225 |
| CC (work) | 0.954 |
| CC (free) | 0.924 |
| Number of non-hydrogen atoms | 10,268 |
| macromolecules | 10,125 |
| ligands | 143 |
| Protein residues | 1,297 |
| RMS (bonds) | 0.006 |
| RMS (angles) | 0.78 |
| Ramachandran favored (%) | 98.0 |
| Ramachandran allowed (%) | 2.0 |
| Ramachandran outliers (%) | 0.0 |
| Rotamer outliers (%) | 0.67 |
| Clashscore | 1.2 |
| Average B-factor | 55.2 |
| macromolecules | 54.8 |
| ligands | 78.8 |
| Number of TLS groups | 6 |
Statistics for the highest resolution shell are shown in parentheses. TLS, translation-libration-screw.