TABLE 1.
Data collection and refinement statistics of wCp149-Y132A
| Parameter | Value for the parametera |
|---|---|
| PDB accession code | 6ECS |
| Wavelength (Å) | 1 |
| Resolution range (Å) | 63.09– 2.9 (3.004–2.9) |
| Space group | P3221 |
| Unit cell parameters | |
| a, b, c (Å) | 116.41, 116.41, 161.76 |
| α, β, γ (°) | 90, 90, 120 |
| Total no. of reflections | 312,472 (27,830) |
| No. of unique reflections | 28,665 (2,817) |
| Multiplicity | 10.9 (9.9) |
| Completeness (%) | 99.93 (99.93) |
| Mean I/sigma(I) | 19.47 (1.28) |
| Wilson B factor (A2) | 78.95 |
| Rmerge | 0.1083 (1.638) |
| Rmeas | 0.1136 (1.728) |
| Rpim | 0.0342 (0.5449) |
| CC1/2 | 0.999 (0.589) |
| CC* | 1 (0.861) |
| No. of reflections used in refinement | 28,656 (2,818) |
| No. of reflections used for Rfree | 1,993 (197) |
| Rwork | 0.1984 (0.3492) |
| Rfree | 0.2278 (0.3843) |
| CCwork | 0.968 (0.696) |
| CCfree | 0.964 (0.620) |
| No. of non-hydrogen atoms | 4,393 |
| No. of protein residues | 542 |
| RMSD | |
| Bond length (Å) | 0.007 |
| Bond angles (°) | 0.86 |
| Ramachandran plot | |
| Favored (%) | 96.23 |
| Allowed (%) | 3.77 |
| Outlier (%) | 0.00 |
| Rotamer outliers (%) | 0.00 |
| Clashscore | 9.71 |
| Avg B-factor (Å2) | 84.23 |
| Number of TLS groups | 23 |
a
Statistics for the highest-resolution shell are shown in parentheses.