Table 1. Crystallographic data and refinement statistics.
Values in parentheses correspond to the highest-resolution shell. RMS, root mean square.
| Protein complex | CMPX-383B:ΔNΔCMCL-1 (PDB 6ZIE) | CMPX-383B:HSA (PDB 6ZL1) |
| Crystallization | ||
| Crystallization condition | 2% (w/v) PEG 3000 | 18% (w/v) PEG 3350 |
| 0.1 M sodium acetate (pH 5.5) | 0.1 M bis-tris (pH 6.8) | |
| 0.2 M zinc acetate dihydrate | 0.2 M ammonium phosphate | |
| Cryoprotectant | 30% (v/v) PEG 400 | 25% (w/v) PEG 3350, 10% (v/v) glycerol |
| Data collection | ||
| Beamline* | ESRF ID23-2 | PetraIII-P14 |
| Wavelength (Å)* | 0.872899 | 0.9763 |
| Detector* | PILATUS 2M | PILATUS 6M-F |
| Space group* | P 61 2 2 | C 2 2 21 |
| a, b, c (Å); α, β, γ (°)* | 69.70, 69.70, 261.29; 90, 90, 120 | 60.69, 231.37, 240.19; 90, 90, 90 |
| Resolution (Å)* | 44.33–2.3 (2.38–2.3)* | 65.83–3.272 (3.39–3.27)† |
| Total reflections | 156,815 (14,751)* | 122,695 (5432)† |
| Unique reflections | 17,663 (1682)* | 25,902 (1168)† |
| Multiplicity | 8.9 (8.8)* | 4.7 (2.7)† |
| Spherical completeness (%) | 99.68 (97.31)* | 91.8 (45.1)† |
| Ellipsoidal completeness (%) | n.a. | 91.57 (42.48)† |
| Mean I/σ | 14.61 (0.84)* | 8.47 (0.52)† |
| Wilson B-factor (Å2) | 55.48‡ | 84.53† |
| R-meas (%) | 0.118 (2.519)* | 0.118 (2.285)† |
| CC1/2 (%) | 100 (38.8)* | 99.7 (18.2)† |
| Refinement‡ | ||
| Resolution range (Å) | 44.33–2.30 | 65.83–3.27 |
| Reflections: refinement, cross-validation | 17,659 (1677), 1059 (100) | 24,554 (1125), 1271 (46) |
| R-work, R-free | 0.2236§, 0.2628§ | 0.2445║, 0.2786║ |
| Nonhydrogen atoms | 2208 | 8926 |
| Macromolecules, protein residues | 2163, 273 | 8926, 1352 |
| Ligand atoms, solvent atoms | 14, 31 | 0, 0 |
| RMSbonds (Å), RMSangles (°) | 0.012, 1.17 | 0.013, 1.6 |
| Ramachandran favored, allowed, outliers (%) | 97.72, 2.28, 0 | 91.98, 6.73, 1.29 |
| Rotamer outliers (%) | 4.78 | 9.38 |
| Clashscore | 2.96 | 7.49 |
| Average B-factor (Å2) | 39.88 | 97.99 |
| Macromolecules | 39.18 | 97.99 |
| Ligands | 83.37 | 0 |
| Solvent atoms | 69.03 | 0 |
| TLS groups | 2 | 5 |
*Values reported by the XDS Program Package.
†Values reported by STARANISO anisotropy & Bayesian estimation server.
‡Values reported by Phenix.
§Values reported by PDB-REDO.
║Final refinement was performed in BUSTER 2.10.3. TLS, Translation-Libration-Screw-rotation; n.a., not applicable.