(b) Refinement.
Insulin ED data (data sets 3–7 merged) | Thermolysin | Thaumatin | |||||
---|---|---|---|---|---|---|---|
Insulin X-ray data | Uncorrected data | Corrected for dynamical scattering | Uncorrected data | Corrected for dynamical scattering | Uncorrected data | Corrected for dynamical scattering | |
Resolution range (Å) | 24.20–2.30 (2.36–2.30) | 30.30–3.25 (3.33–3.25) | 30.30–3.25 (3.33–3.25) | 37.52–3.26 (3.34–3.26) | 37.49–3.26 (3.34–3.26) | 12.34–2.76 (2.83–2.76) | 12.34–2.76 (2.83–2.76) |
No. of reflections | |||||||
Work set | 3213 (217) | 1019 (64) | 1030 (63) | 4293 (262) | 4293 (262) | 4364 (108) | 4364 (108) |
Free set | 180 (9) | 108 (4) | 97 (5) | 237 (12) | 237 (12) | 231 (3) | 231 (3) |
No. of atoms | 805 | 770 | 770 | 2438 | 2438 | 1551 | 1551 |
No. of reflections/No. of parameters | 0.998 | 0.334 | 0.334 | 0.440 | 0.440 | 0.703 | 0.703 |
R factor | 0.166 | 0.194 | 0.187 | 0.214 | 0.187 | 0.283 | 0.255 |
R work | 0.162 (0.130) | 0.181 (0.349) | 0.178 (0.296) | 0.210 (0.347) | 0.184 (0.213) | 0.281 (0.160) | 0.253 (0.323) |
R free | 0.238 (0.333) | 0.319 (0.501) | 0.272 (0.338) | 0.292 (0.541) | 0.238 (0.416) | 0.320 (0.176) | 0.295 (0.276) |
σ, bonds (Å) | 0.008 | 0.006 | 0.006 | 0.007 | 0.006 | 0.005 | 0.005 |
σ, angles (°) | 1.174 | 1.034 | 1.011 | 1.156 | 1.057 | 1.005 | 1.008 |
Only one crystal diffracted to 2.76 Å resolution (see Supplementary Table S3 for details). The completeness of the thaumatin data is 85.6% at 3.19 Å resolution, 81.9% at 3.09 Å resolution and 22.6% in the 3.09–2.76 Å resolution shell.