Table 2.
Statistics for crystallographic data collection and refinement
| KNI-10265:pWT | KNI-10074:pWT | KNI-10006:pWT | |
|---|---|---|---|
| Space group | P21212 | P21212 | P21212 |
| a(Å) | 58.4 | 58.3 | 58.6 |
| b(Å) | 85.9 | 86.1 | 85.9 |
| c(Å) | 46.4 | 46.4 | 46.6 |
| Data collection | |||
| Source | Rotating anode | Rotating anode | Rotating anode |
| Wavelength(Å) | 1.54 | 1.54 | 1.54 |
| Detector | R-AXIS IV | R-AXIS IV | R-AXIS IV |
| Resolution(Å) | 48.3-1.80 | 48.3-2.20 | 50-1.66 |
| Outermost shell(Å) | 1.86-1.80 | 2.28-2.20 | 1.72-1.66 |
| Observed reflections | 110,476 | 55,063 | 124,865 |
| Unique reflections | 19,350(2,193) | 12,408(1,212) | 24,519(2,793) |
| Redundancy | 5.7(6.3) | 4.4(4.4) | 5.1(4.9) |
| Completeness(%) | 86.1(99.0) | 99.8(100.0) | 85.9(100.0) |
| Signal][Hσ(I)] | 45.0(6.0) | 11.2(2.9) | 45.6(3.9) |
| Rsym | 0.06(0.04) | 0.12(0.46) | 0.06(0.46) |
| Refinement | |||
| Rwork | 0.2 | 0.18 | 0.21 |
| Rfree | 0.26 | 0.24 | 0.25 |
| Stereochemistry | |||
| R.M.S bond lengths(Å) | 0.009 | 0.007 | 0.013 |
| R.M.S angles(°) | 1.35 | 1.24 | 1.62 |
| B-factor | |||
| Protein | 26.1 | 21.5 | 24.6 |
| Inhibitor | 21.5 | 16.7 | 19.4 |
| Glycerol | 42.2 | 41.1 | 36.4 |
| Chloride | - | 25 | - |
| Water | 38.8 | 33.4 | 36.5 |
| Model composition | |||
| Amino acids(atoms) | 198(1516) | 198(1516) | 198(1516) |
| Ligands(atoms) | |||
| inhibitor | 1(45) | 1(45) | 1(45) |
| Occupancy | 0.55/0.45 | 0.60/0.40 | 0.55/0.45 |
| Glycerol | 2(12) | 1(6) | 1(6) |
| Chloride | - | 4 | |
| Water | 249 | 257 | 232 |
Data collection statistics given in parentheses are for the highest resolution shell.