Table 3.
Crystallographic Data
| Compound 2 | Pterin-Gly-Gly | Compound 8 | Compound 9 | |
|---|---|---|---|---|
| Space group | P41212 | P41212 | P41212 | P41212 |
| Cell constants | a=b=68.0, c=140.7 A˚́ | a=b=68.2, c=140.8 A˚́ | a=b=67.8, c=140.7 A˚́ | a=b=67.7, c=140.6 A˚́ |
| Resolution (Å) | 50.-1.52 (1.55-1.52) | 50.-1.89 (1.92-1.89) | 20.-1.54 (1.57-1.54) | 50.-1.70 (1.73-1.70) |
| Rmerge (%) (outer shell) | 0.098 (0.957) | 0.131 (0.630) | 0.056 (0.509) | 0.091 (0.863) |
| <I/σI> (outer shell) | 7.3 (2.1) | 6.3 (2.2) | 13.3 (4.4) | 10.4 (2.3) |
| Completeness (%)(outer shell) | 99.8 (100.0) | 100.0 (100.0) | 99.7 (98.6) | 91.5 (100.0) |
| Unique reflections | 51, 425 | 27,776 | 49, 375 | 33,847 |
| Redundancy | 13.8 | 13.8 | 13.1 | 12.3 |
| # of residues | 263 | 263 | 268 | 283 |
| # of protein atoms | 2083 | 2097 | 2122 | 2090 |
| # of ligand atoms | 30 | 23 | 35 | 41 |
| # of solvent atoms | 397 | 283 | 221 | 337 |
| Rworking | 0.201 | 0.202 | 0.201 | 0.209 |
| Rfree | 0.230 | 0.236 | 0.239 | 0.236 |
| Average B factor for protein atoms (Å2) | 21.1 | 29.6 | 20.4 | 24.7 |
| Average B factor for ligand atoms (Å2) | 20.5 | 34.6 | 17.0 | 34.0 |
| Average B factor for solvent atoms (Å2) | 34.5 | 38.4 | 27.8 | 34.6 |
| rms deviation from ideality | ||||
| bonds (Å) | 0.027 | 0.007 | 0.031 | 0.006 |
| angles (°) | 2.212 | 0.951 | 2.625 | 1.009 |
| % residues in most favored region | 98.1 | 98.9 | 97.7 | 98.5 |
| % residues in additional allowed region | 1.5 | 1.1 | 1.2 | 1.5 |
Values in parentheses correspond to highest resolution shell