Table 1.
Data collection and refinement statistics for the complex CPGRP-S with heptanoic acid (Values in parentheses are for the highest resolution shell)
| Data collection | |
| Beamline (ESRF, Grenoble, France) | ESRF BEAMLINE BM14 |
| Wavelength (Å) | 0.97 |
| Resolution range (Å) | 43.15-2.15 (2.20-2.15) |
| Space group | I222 |
| Unit-cell parameters (Å) | a = 89.896, b = 101.637, c = 111.700 |
| Number of molecules in the asymmetric unit | 4 |
| Vm (Å3/Da) | 2.46 |
| Solvent content (%) | 50 |
| Number of unique reflections | 38900 |
| Overall completeness (%) | 99.7 (99.7) |
| I/σ (I) | 13.1 (3.8) |
| Wilson B-factor (Å2) | 34.8 |
| Refinement statistics | |
| Rcryst | 22 |
| Rfree | 28.2 |
| Number of protein atoms | 5220 |
| Number of heptanoic acid (1) atoms | 9 |
| Number of hydrogen peroxide (9) atoms | 18 |
| Number of 2-methyl-2,4-pentanediol (1) atoms | 8 |
| Number of ethylene glycol (4) atoms | 16 |
| Number of carbonate (1) atoms | 4 |
| Sodium (1) atoms | 1 |
| Number of water oxygen atoms | 609 |
| R. M. S. deviations | |
| Bond length (Å) | 0.006 |
| Bond angles (°) | 1.425 |
| Dihedral angles (°) | 13.742 |
| Mean B-factor (Å2) | |
| Main chain | 40.9 |
| Side chain and water oxygen atoms | 45.5 |
| Overall | 43.5 |
| Ramachandran plot statistics | |
| Residues in the most favored region (%) | 89.7 |
| Residues in the additional allowed region (%) | 10.3 |
| PDB ID | 7XU8 |