Table 3.
Data collection and refinement statistics
Statistics for the highest resolution shell shown in parentheses.
| Apoenzyme structure | G1M4 complex structure | |
|---|---|---|
| Resolution range (Å) | 47.79–1.69 (1.75–1.69) | 44.33–1.78 (1.85–1.78) |
| Space group | P212121 | P212121 |
| Unit cell (Å, °) | 66.81, 68.38, 79.14, 90, 90, 90 | 50.12, 68.36, 95.00, 90, 90, 90 |
| Total reflections | 504,797 | 284,275 |
| Unique reflectionsa | 40,664 (3477) | 57,377 (4265) |
| Completeness (%) | 98.5 (84.9) | 95.1 (70.1) |
| Multiplicity | 12.4 (7.8) | 5.0 (3.2) |
| 〈I〉/〈σ(I)〉 | 18.2 (2.5) | 6.3 (0.9) |
| Rmerge (I) | 0.101 (0.713) | 0.152 (0.81) |
| CC½ | 1.00 (0.89) | 0.99 (0.51) |
| Wilson B-factor (Å2) | 21.3 | 24.6 |
| R-work | 0.166 (0.329) | 0.178 (0.293) |
| R-free | 0.207 (0.341) | 0.210 (0.338) |
| No. of nonhydrogen atoms | 3010 | 2937 |
| Macromolecules | 2659 | 2676 |
| Associated atoms and ligandsb | 2 | 58 |
| Water molecules | 350 | 203 |
| Modeled protein residues | 325 | 325 |
| RMSDc (bonds, Å) | 0.009 | 0.007 |
| RMSDc (angles, °) | 0.95 | 0.87 |
| Ramachandran favored (%) | 96.6 | 96.9 |
| Ramachandran outliers (%) | 0 | 0.62 |
| Clashscored | 3.3 | 3.0 |
| Average B-factor (Å2) | 23.5 | 28.1 |
| Macromolecules | 22.3 | 27.3 |
| Associated atoms and ligandsb | 24.8 | 40.7 |
| Water | 32.6 | 34.8 |
a The number of nonanomalous unique reflections are shown.
b This includes a chloride ion and a calcium ion for both structures and a bound G1M4 ligand for the G1M4 complex structure.
c RMSD is root mean square deviation from ideal geometry.
d Unfavorable all-atom steric overlaps are ≤0.4 Å per 1000 atoms (72).