TABLE 1.
Data collection and refinement statistics
r.m.s.d., root mean square deviation.
| Data set | SeMet | Native bound 3MC |
|---|---|---|
| Experimental data | ||
| X-ray source | PAL 4A | APS |
| Wavelength (Å) | 0.9796 | 1.0000 |
| Space group | P4 | P4 |
| Unit cell parameters (Å) | 102.4 × 102.4 × 142.4 | 102.6 × 102.6 × 142.1 |
| Resolution limit (Å) | 50–2.2 (2.28–2.20)a | 40–1.9 (1.97–1.90)a |
| Total reflections | 509,802 | 415,917 |
| Unique reflections | 74,911 (7,352) | 114,402 (11,347) |
| Redundancy | 6.8 (6.1) | 3.7 (3.6) |
| Completeness (%) | 99.8 (98.2) | 99.2 (98.9) |
| Rsymb | 0.096 (0.329) | 0.056 (0.333) |
| Average I/σ (I) | 25.4 (5.6) | 23.7 (3.6) |
| Refinement details | ||
| Space group | P4 | P4 |
| Resolutions (Å) | 30-2.2 | 30-1.9 |
| Reflections (working) | 69,108 | 108,666 |
| Reflections (test) | 3,650 | 5,735 |
| Rworkc | 0.155 | 0.151 |
| Rfreec | 0.178 | 0.176 |
| Number of water molecules | 251 | 302 |
| r.m.s.d. from ideal geometry | ||
| Bond length (Å) | 0.009 | 0.007 |
| Bond angle (°) | 1.202 | 1.070 |
| Average B factors (Å) | ||
| Molecule A (main/side chain) | 18.9 (18.6/19.1) | 17.4 (17.8/17.6) |
| Molecule B (main/side chain) | 17.8 (17.4/18.3) | 18.1 (18.8/18.4) |
| Molecule C (main/side chain) | 19.9 (19.6/20.3) | 18.7 (18.5/19.0) |
| Molecule D (main/side chain) | 19.8 (20.1/20.0) | 20.1 (20.0/20.3) |
| Waters | 18.7 | 21.5 |
a The numbers in parentheses describe the relevant value for the last resolution shell.
b Rsym = Σ|Ii − 〈I〉|/ΣI, where Ii is the intensity of the ith observation and 〈I〉 is the mean intensity of the reflections.
c Rwork = Σ‖Fobs| − |Fcalc‖/Σ|Fobs|, crystallographic R factor, and Rfree = Σ‖Fobs| − Fcalc‖/Σ|Fobs| when all reflections belong to a test set of randomly selected data.