Table 1.
Crystallization, data collection and refinement statistics, 1values in parenthesis correspond to highest resolution shell.
| SeMet-labeled CD1363 (PDB: 6GKW) | Native CD1364 (PDB: 6GKX) | |
|---|---|---|
| Crystallization and data collection | ||
| Crystallization buffer | 0.1 M Bis-Tris pH 5.5, 25% (w/v) PEG 3350 | 20% (w/v) PEG 3350, 0.2 M ammonium chloride |
| Crystallization drop | 0.1 μL crystallization buffer + 0.1 μL of 20 mg/mL protein in 20 mM HEPES, 300 mM NaCl, 3 mM DTT, pH 7.5 | 0.1 μL crystallization buffer + 0.1 μL of 20 mg/mL protein in 20 mM HEPES, 300 mM NaCl, 3 mM DTT, pH 7.5 |
| Wavelength (Å)/beamline | 0.97945/SLS PXII | 0.918/BESSY II 14.1 |
| Resolution range (Å) | 40.49–1.90 (1.94–1.90) | 43.36–1.50 (1.53–1.50) |
| Space group | C121 | P43212 |
| Unit cell parameters a, b, c (Å) α, β, γ (°) |
75.9, 47.9, 112.5 90.0, 92.3, 90.0 |
36.3, 36.3, 216.8 90.0, 90.0, 90.0 |
| Mosaicity (°) | 0.22 | 0.10 |
| Total no. of measured reflections | 432621 (27802) | 613640 (30875) |
| Unique reflections | 32088 (2087) | 24715 (1195) |
| Multiplicity | 13.5 (13.3) | 24.8 (25.9) |
| Mean I/σ(I) | 21.5 (1.8) | 19.7 (1.7) |
| Completeness (%) | 99.9 (99.8) | 100.0 (100.0) |
| Rmeas (%) | 8.8 (156.6) | 8.5 (233.5) |
| Rp.i.m. (%) | 2.4 (42.1) | 1.7 (45.5) |
| CC1/2 (%) | 100.0 (72.6) | 100.0 (70.4) |
| Wilson B-factor (Å2) | 32.20 | 20.97 |
| Monomers/asymmetric unit | 1 | 1 |
| Refinement | ||
| Resolution range (Å) | 38.36–1.90 (1.96–1.90) | 35.83–1.50 (1.57–1.50) |
| Rwork (%) | 21.31 (31.66) | 19.15 (26.78) |
| Rfree (%) | 24.85 (36.22) | 22.00 (30.95) |
| No. of non-H atoms | ||
| Protein | 2705 | 1075 |
| Water | 180 | 129 |
| RMS deviation | ||
| Bonds (Å) | 0.003 | 0.010 |
| Angles (°) | 0.518 | 1.043 |
| Average B factors (Å2) | ||
| Protein | 51.58 | 37.07 |
| Water | 45.56 | 38.29 |
| All atoms | 51.21 | 37.20 |
| Ramachandran plot | ||
| Favored regions (%) | 97.4 | 97.7 |
| Allowed regions (%) | 2.6 | 2.3 |
| Outliers (%) | 0.0 | 0.0 |