TABLE 1.
Data collection and refinement statistics
| Statistics | WT | oxWT | C39A | C39D |
|---|---|---|---|---|
| Data collection | ||||
| Space group | I 4 | I 4 | I 4 | I 4 |
| Resolution range (Å) | 32–1.45 | 42–1.9 | 32–1.5 | 32–1.45 |
| Highest resolution shell (Å) | 1.53-1.45 | 2.0-1.9 | 1.58-1.5 | 1.53-1.45 |
| Unit cell parameters (Å) | a = b = 84.72 | a = b = 84.64 | a = b = 84.05 | a = b = 84.22 |
| c = 58.85 | c = 59.48 | c = 58.99 | c = 59.60 | |
| α = β = γ = 90° | α = β = γ = 90° | α = β = γ = 90° | α = β = γ = 90° | |
| Total reflections | 188,604 | 156,742 | 174,419 | 151,397 |
| Unique reflections | 36,801 | 16,678 | 32,871 | 36,942 |
| Completenessa (%) | 99.6 (99.9) | 100 (100) | 99.8 (99.2) | 100 (100) |
| Rmergea (%) | 4.2 (41.1) | 8.5 (45.8) | 8.8 (38.6) | 9.5 (42.1) |
| I/σa (I) | 17.6 (3.6) | 13.5 (3.7) | 10.1 (2.9) | 9.6 (2.6) |
| Redundancy | 5.1 | 9.4 | 5.3 | 4.1 |
| Refinement | ||||
| Resolution range (Å) | 32–1.45 | 42–1.9 | 32–1.5 | 30–1.45 |
| Number of reflections | 36,790 | 16,604 | 32,755 | 36,940 |
| Rcryst (%) | 19.0 | 18.9 | 18.6 | 20.4 |
| Rfree (%) | 21.2 | 22.1 | 19.7 | 22.2 |
| Protein atoms | 1,570 | 1,536 | 1,560 | 1,572 |
| Ca2+ atoms | 1 | 1 | 1 | 1 |
| Water molecules | 171 | 115 | 164 | 142 |
| r.m.s.d. in bond lengths (Å) | 0.007 | 0.009 | 0.006 | 0.006 |
| r.m.s.d. in bond angles (°) | 1.2 | 1.2 | 1.1 | 1.1 |
a Highest resolution cell values are given parentheses.