Table 4.
Data collection and refinement statistics. Statistics for the highest-resolution shell are shown in parentheses. Friedel mates were averaged when calculating reflection numbers and statistics.
| WT | E32A | E62A | H65A | |
|---|---|---|---|---|
| Data collection | ||||
| Wavelength (Å) | 1.74 | 1.73 | 1.73 | 1.74 |
| Resolution range (Å) | 49.63 - 2.06 (2.10 - 2.06) |
48.84 - 2.59 (2.683 - 2.59) |
48.87 - 2.21 (2.29 - 2.21) |
48.86 - 2.97 (3.08 - 2.97) |
| Space group | P 1 21 1 | P 1 21 1 | P 1 21 1 | P 1 21 1 |
| Unit cell (Å) a
b c β (°) |
98.18 120.53 140.30 95.36 |
97.78 120.28 140.53 95.41 |
98.09 120.23 140.36 95.50 |
98.03 120.29 140.43 95.39 |
| Total reflections | 1,264,922 (41,360) |
405,488 (36,186) |
1,069,345 (95,716) |
323,853 (32,120) |
| Unique reflections | 197,873 (8,766) |
100,067 (9,735) |
162,379 (15,817) |
66,658 (6,553) |
| Multiplicity | 6.4 (4.7) | 4.1 (3.7) | 6.6 (6.1) | 4.9 (4.9) |
| Anomalous multiplicity | 3.2 (2.6) | N/A | N/A | N/A |
| Completeness (%) | 99.2 (88.6) | 99.0 (97.0) | 100 (97.0) | 100 (99.0) |
| Anomalous completeness (%) | 96.7 (77.2) | N/A | N/A | N/A |
| Mean I/sigma(I) | 10.6 (1.60) | 8.46 (1.79) | 13.74 (1.80) | 8.09 (1.74) |
| Wilson B-factor | 26.98 | 40.10 | 33.97 | 52.20 |
| Rmerge | 0.123 (0.790) | 0.171 (0.792) | 0.0979 (1.009) | 0.177 (0.863) |
| Rmeas | 0.147 (0.973) | 0.196 (0.923) | 0.1064 (1.107) | 0.199 (0.966) |
| CC1/2 | 0.995 (0.469) | 0.985 (0.557) | 0.998 (0.642) | 0.989 (0.627) |
| CC* | 0.999 (0.846) | 0.996 (0.846) | 0.999 (0.884) | 0.997 (0.878) |
| Image DOI | 10.7488/ds/1342 | 10.7488/ds/1419 | 10.7488/ds/1420 | 10.7488/ds/1421 |
| Refinement | ||||
| Rwork | 0.171 (0.318) | 0.183 (0.288) | 0.165 (0.299) | 0.186 (0.273) |
| Rfree | 0.206 (0.345) | 0.225 (0351) | 0.216 (0.364) | 0.237 (0.325) |
| Number of non-hydrogen atoms | 23,222 | 22,366 | 22,691 | 22,145 |
| macromolecules | 22,276 | 22,019 | 21,965 | 22,066 |
| ligands | 138 | 8 | 24 | 74 |
| water | 808 | 339 | 702 | 5 |
| Protein residues | 2,703 | 2,686 | 2,675 | 2,700 |
| RMS(bonds) (Å) | 0.012 | 0.005 | 0.011 | 0.002 |
| RMS(angles) (°) | 1.26 | 0.58 | 1.02 | 0.40 |
| Ramachandran favored (%) | 100 | 99 | 100 | 99 |
| Ramachandran allowed (%) | 0 | 1 | 0 | 1 |
| Ramachandran outliers (%) | 0 | 0 | 0 | 0 |
| Clash score | 1.42 | 1.42 | 1.79 | 0.97 |
| Average B-factor (Å2) | 33.90 | 42.31 | 41.34 | 47.68 |
| macromolecules | 33.80 | 42.35 | 41.31 | 47.60 |
| ligands | 40.40 | 72.80 | 65.55 | 72.34 |
| solvent | 36.20 | 38.95 | 41.46 | 33.85 |
| PDB ID | 5DA5 | 5L89 | 5L8B | 5L8G |