TABLE 1.
Crystallographic data and refinement parameters
Values for the highest resolution shell are in parentheses. PDB, Protein Data Bank; r.m.s.d., root mean square deviation.
| WT-Ala | WT-Ala | WT-Pro | WT-Val | WT-GABA | F77A-Leu | |
|---|---|---|---|---|---|---|
| PDB code | 3IP5 | 3IPA | 3IP6 | 3IP7 | 3IP9 | 3IPC |
| Precipitant | PEG | AS | AS | PEG | AS | AS |
| Space group C2 cell parameters | a = 116.2, b = 38.9, c = 71.6 Å; β = 95.7° | a = 119, b = 43, c = 66.2 Å; β = 109.6° | a = 119.2, b = 43, c = 66.3 Å; β = 109.6° | a = 116.6, b = 39.1, c = 70.7 Å; β = 94.4° | a = 119.7, b = 43.1, c = 66.5 Å; β = 109.8° | a = 119.8, b = 43, c = 66.5 Å; β = 109.8° |
| Resolution (Å) | 30-1.35 (1.42-1.35) | 30-1.55 (1.64-1.55) | 30-1.4 (1.48-1.4) | 30-1.7 (1.8-1.7) | 30-1.8 (1.91-1.8) | 30-1.3 (1.39-1.3) |
| No. of observed reflections | 283,328 (38,572) | 154,581 (24,403) | 203,587 (31,467) | 133,087 (19,630) | 108,719 (17,021) | 244,845 (11,695) |
| No. of unique reflections | 69,760 (9671) | 45,887 (7312) | 61,219 (9581) | 34,935 (5500) | 29,021 (4526) | 68,599 (6206) |
| Rsym (%)a | 10.4 (50.9) | 10.9 (66) | 8.4 (50.4) | 6.5 (51.6) | 9.7 (51) | 4.5 (33.7) |
| Completeness (%) | 99 (98.2) | 99.5 (99) | 97.6 (95.1) | 98.6 (97.2) | 97 (94.9) | 89 (50) |
| I/σ | 13 (2.1) | 9.4 (2.1) | 9.1 (2.5) | 12.5 (2.3) | 10.9 (3.1) | 17.3 (2.6) |
| No. of reflections for refinement | 69,735 | 45,849 | 61,197 | 34,905 | 29,018 | 68,579 |
| Rcryst (%)b | 16.2 | 17 | 19.8 | 23 | 16.9 | 15.8 |
| Rfree (%)c | 18.6 | 20.2 | 23 | 27.1 | 21.5 | 18.6 |
| Bond r.m.s.d. (Å) | 0.005 | 0.004 | 0.007 | 0.008 | 0.005 | 0.006 |
| angle r.m.s.d. | 1.0° | 0.9° | 1.0° | 1.1° | 0.9° | 1.0° |
| Average B (Å2) | ||||||
| Protein | 12.1 | 11.5 | 11 | 26.4 | 16.4 | 12.6 |
| Ligand | 6.2 | 7.8 | 6 | 14.2 | 17.6 | 9.5 |
| Solvent | 23.8 | 22.8 | 24.4 | 32.4 | 26.4 | 24.7 |
a Rsym = ΣhklΣi|Ii(hkl) − 〈Ihkl〉|/ΣhklΣIi(hkl), where Ii(hkl) is the ith observed amplitude of reflection hkl, and 〈Ihkl〉 is the mean amplitude for all observations i of reflection hkl.
b Rcryst = Σ‖Fo| − |Fc‖/Σ|Fo|.
c 5% of the data were set aside for free R factor calculation.