Table 1.
Data Collection and Refinement Statistics for PA3944 Structures
| 6edd | 6edv | |
|---|---|---|
| Data Collectiona | ||
| beamline | LS-CAT 21 ID-G | SBC-CAT 19 ID |
| resolution (Å) | 1.55 (1.55–1.58) | 1.35 (1.35–1.37) |
| space group | P1 | P212121 |
| wavelength (Å) | 0.97856 | 0.97926 |
| a, b, c (Å) | 36.45, 44.17, 60.12 | 36.44, 44.03, 111.64 |
| α, β, γ (deg) | 81.88, 73.32, 89.94 | 90, 90, 90 |
| completeness (%) | 96.2 (93.5) | 100.0 (99.7) |
| no. of reflections observed | 121370 | 558894 |
| no. of unique reflections | 49684 | 40378 |
| 〈I〉/〈σI〉 | 21.3 (1.9) | 46.4 (2.2) |
| CC1/2 last shell | 0.77 | 0.68 |
| redundancy | 2.4 (2.1) | 13.8 (4.6) |
| Rmerge | 0.053 (0.397) | 0.122 (0.778) |
| Wilson B factor (Å2) | 15.7 | 13.9 |
| Refinement | ||
| Rwork/Rfree | 0.166/0.194 | 0.133/0.162 |
| rmsd for bond lengths (Å) | 0.008 | 0.013 |
| rmsd for bond angles (deg) | 1.4 | 1.6 |
| mean B value (Å2) | 20 | 19 |
| no. of protein atoms | 3125 | 1513 |
| no. of water atoms | 476 | 155 |
| no. of ligand/ion atoms | 130 | 57 |
| Clashscore | 2.5 | 0.98 |
| Clashscore percentile (100) | 99 | 99 |
| rotamer outliers (%) | 0.00 | 0.00 |
| Ramachandran outliers (%) | 0.00 | 0.00 |
| residues with bad bonds/angles (%) | 0.00/0.05 | 0.00/0.00 |
| MolProbity score | 1.03 | 0.79 |
a
Values in parentheses are those of the highest-resolution shell.