Table 1.
Crystallographic data collection and refinement statistics.
| WT | WT | Tyr102Ala | His92Phe | |
|---|---|---|---|---|
| Space group | P63 | I4 | P63 | P21 |
| Unit cell (Å) | a = b = 64.4, c = 46.0 | a = b = 142.5, c = 37.4 | a = b = 63.8, c = 46.7 | a = 34.9, b = 37.1, c = 42.1, β = 102.5° |
| Wavelength (Å) | 0.8865 | 1.15 | 1.15 | 0.8856 |
| Resolution (Å) | 20–1.0 | 20–1.9 | 20–1.3 | 20–1.02 |
| Reflections | 58 872 (5 841) | 30 067 (4 230) | 26 743 (3 851) | 51 778 (6 353) |
| Mean I/σ(I) | 28.75 (2.5) | 6.8 (1.6) | 12.0 (2.7) | 14.3 (2.0) |
| Completeness (%) | 100 (100) | 98.7 (97.9) | 100 (100) | 96.7 (82.4) |
| Redundancy | 8.5 (6.7) | 1.9 (1.7) | 7.7 (7.4) | 3.5 (2.2) |
| Rsym (%) | 6.1 (45.0) | 7.6 (64.0) | 9.3 (83.7) | 4.3 (32.7) |
| Wilson B | 6.9 | 25.0 | 12.1 | 6.5 |
| Rcryst (%) | 9.2 | 22.0 | 13.2 | 12.3 |
| R-free (%) | 12.3 | 25.4 | 16.2 | 15.4 |
| Protein atomsa | 1 138 | 2 687 | 972 | 1 083 |
| Solvent atoms | 362 | 266 | 211 | 246 |
| Average B | 14.9 | 28.5 | 17.2 | 12.2 |
| RMS Δ angles (°) | 1.94 | 0.826b | 1.59 | 1.54 |
| RMS Δ bonds (Å) | 0.014 | 0.005b | 0.015 | 0.012 |
| PDB ID | 2gkg | 2i6f | 2nt3 | 2nt4 |
Values in parentheses refer to the outermost resolution shell.
a
Atom counts exclude alternate conformations.
b
Partial disorder of the third chain of the tetragonal crystal form necessitated very tight geometric restraints; as a result, values for deviations from ideal geometry are lower than average.