Table 1.
Summary of crystallographic data. Rp.i.m. = precision-indicating R factor, Rmerge = merging R factor
| PDB-ID | 3FGR (xe1h; cleaved) | 3FGW (KI; uncleaved) | 3FGT (native; cleaved) |
| data set | xe1h | KI | native |
| wavelength (Å) | 0.91841 | 1.80000 | 0.80150 |
| number of images | 305 | 300 | 406 |
| oscillation steps (°) | 0.5 | 0.5 | 0.4 |
| space group | C 1 2 1 | C 1 2 1 | C 1 2 1 |
| cell [Å, °] | 148.74 | 146.69 | 145.57 |
| 89.56 | 88.11 | 88.22 | |
| 64.81 | 73.55 | 63.27 | |
| β 98.68 | β 111.10 | β 98.10 | |
| resolution rangea (Å) |
50.00–1.70 (1.76–1.70) |
46.07–2.80 (2.95–2.80) |
30.00–2.40 (2.53–2.40) |
| completeness (%) | 99.5 (96.2) | 97.2 (96.2) | 99.8 (100.0) |
| redundancy | 3.2 (2.6) | 3.0 (3.0) | 3.4 (3.4) |
| unique reflections (rejections) | 91,683 (164) | 21,117 (418) | 31,031 (3,487) |
| Rsym* or Rp.i.m.# (%) | 3.3 (41.9)* | 9.2 (28.9)# | 6.1 (29.4)# |
| I/sigma | 32.1 (2.4) | 5.6 (2.0) | 9.5 (3.5) |
| X-ray source | BL-14.2 | BL-14.1 | X13 |
| Refinement statistics | |||
| amino acids in asu (chain) | 524: | 529: | 524: |
| V63-T238 (A) | P61-N239 (A) | P60-N239 (A) | |
| G245-S248 (A) | |||
| C249-P592 (B) | G245-D594 (A) | C249-P592 (B) | |
| molecules in asu | 1 | 1 | 1 |
| resolution (Å) | 29.26–1.80 | 46.07–2.80 | 29.49–2.40 |
| Rworke | 15.2 | 22.3 | 16.6 |
| Rfreef | 18.2 | 24.9 | 20.7 |
| number of non-H atoms | |||
| protein | 4396 | 4211 | 4275 |
| water | 576 | 176 | 299 |
| solvent | 78 | 107 | 90 |
| rmsdg | |||
| bonds (Å) | 0.015 | 0.005 | 0.012 |
| angles (°) | 1.533 | 0.983 | 1.493 |
| average B factors | 24.3 | 37.0 | 28.1 |