Table 1.
Data Collection and Refinement Statistics for Each Chain in the Asymmetric Unita
| wild-type | T77V | T77I | T77D | |
|---|---|---|---|---|
| data collection | ||||
| resolution (Å) | 50–2.5 (2.6–2.5) | 100–2.6 (2.7–2.6) | 100–2.5 (2.6–2.5) | 100–2.3 (2.4–2.3) |
| no. of unique observations | 51663 | 83807 | 50126 | 129628 |
| multiplicity | 7.2 (6.7) | 5.3 (4.7) | 6.2 (3.3) | 5.4 (3.1) |
| completeness (%) | 97.4 (92.2) | 99.2 (97.8) | 99.4 (100.0) | 99.3 (99.0) |
| 〈I/σ〉 | 16.0 (4.5) | 16.8 (1.9) | 16.5 (2.6) | 9.3 (1.9) |
| Rmeasb (%) | 8.0 (52) | 6.3 (51) | 6.3 (30) | 8.5 (40) |
| Rmrgd-Fb (%) | 7.1 (36) | 8.7 (47) | 6.4 (33) | 11.0 (49) |
| refinement | ||||
| no. of residues | 827 | 1650 | 826 | 826 |
| no. of waters | 311 | 826 | 431 | 425 |
| no. of SO42− ions | 9 | 0 | 10 | 8 |
| total no. of atoms | 6871 | 13829 | 6992 | 6976 |
| 〈B〉 for protein (Å2) | 54 | 42 | 52 | 53 |
| 〈B〉 for waters (Å2) | 63 | 44 | 59 | 60 |
| Rcryst (%) | 17.8 | 18.1 | 17.4 | 18.9 |
| Rfree (%) | 22.7 | 23.7 | 22.8 | 23.3 |
| rmsd for bond lengths (Å) | 0.008 | 0.010 | 0.007 | 0.010 |
| rmsd for bond angles (deg) | 1.4 | 1.5 | 1.3 | 1.4 |
a
Numbers in parentheses correspond to values in the highest-resolution bin.
b
Rmeas is the multiplicity-weighted merging R-factor, and Rmrgd-F is an indicator of the quality of reduced data as defined by Diederichs and Karplus (26).