Table 1.
Diffraction and refinement statistics.
| Ptase-C2 WT |
Ptase-C2 FLDD |
Ptase-C2 FLDD |
Ptase-C2 D607A |
|
|---|---|---|---|---|
| Space group | P212121 | P21 | I2 | P212121 |
| Cell dimensions | ||||
| a, b, c (Å) | 136.0, 175.8, 176.9 | 44.0, 81.1, 128.9 | 43.7, 73.4, 158.0 | 137.1, 177.1, 177.4 |
| α, β, γ (°) | 90.0, 90.0, 90.0 | 90.0, 92.9, 90.0 | 90.0, 90.7, 90 | 90.0, 90.0, 90.0 |
| Resolution (Å)* | 48.97–1.96 (1.99–1.96) |
81.12–1.94 (1.99–1.94) |
78.98–1.85 (1.89–1.85) |
49.17–2.65 (2.70–2.65) |
| Rmerge* | 8.0 (88.1) | 13.3 (110.7) | 5.9 (59.5) | 16.1 (134.4) |
| Rmeas* | 8.6 (95.6) | 14.4 (120.0) | 7.0 (70.4) | 17.0 (142.5) |
| Rpim* | 3.3 (36.8) | 5.5 (45.9) | 3.8 (37.2) | 5.5 (46.7) |
| CC (1/2)* | 0.999 (0.743) | 0.998 (0.787) | 0.999 (0.768) | 0.996 (0.700) |
| Mean (I/σ(I))* | 14.8 (2.1) | 11.8 (2.3) | 11.6 (2.1) | 13.4 (2.2) |
| Completeness (%)* | 100.0 (100.0) | 100.0 (100.0) | 99.3 (99.1) | 100.0 (100.0) |
| Multiplicity * | 6.8 (6.7) | 6.8 (6.7) | 3.4 (3.5) | 9.0 (8.9) |
| Refinement | ||||
| Resolution (Å) | 48.96–1.96 | 81.12–1.94 | 78.98–1.85 | 49.17–2.65 |
| No. reflections | 287002 | 63790 | 40283 | 119204 |
| Rwork/Rfree | 18.0/20.8 | 19.0/22.9 | 17.8/20.5 | 20.6/24.5 |
| No. atoms | ||||
| Protein | 28142 | 6901 | 3423 | 27555 |
| Ligand | 225 | 39 | 16 | 237 |
| Water | 1564 | 288 | 139 | 284 |
| B- factors | ||||
| Protein | 46.77 | 27.37 | 34.01 | 61.54 |
| Ligand/ion | 42.66 | 34.64 | 42.10 | 66.88 |
| Water | 44.01 | 29.82 | 38.30 | 45.57 |
| R.m.s. deviation | ||||
| Bond lengths (Å) | 0.009 | 0.010 | 0.008 | 0.009 |
| Bond angles (°) | 1.306 | 1.354 | 1.260 | 1.267 |
*Highest resolution range shown in parentheses.