TABLE 2.
Diffraction data and refinement statistics for the CjLPMO10Acd structure (PDB code 5FJQ)
| Data collection | Refinement statistics | ||
|---|---|---|---|
| Beamline | ID30A (ESRF, Grenoble) | Rcryst/Rfree (%)a | 22.1/28.4 |
| Wavelength (Å) | 0.965 | Root mean square deviation bond lengths (Å) | 0.02 |
| Space group | C2 | Root mean square deviation bond length angles (°) | 1.9 |
| Unit cell dimensions | No. of atoms/B-factor | ||
| a, b, c (Å) | 91.50, 50.17, 114.53 | Protein | 4320/20.5 |
| α, β, γ | 90.0, 90.0, 90.0 | Solvent | 541/27.5 |
| Resolution (Å) | 45.75 to 1.85 (1.90 to 1.85) | Metal | 3/22.7 |
| Unique reflections | 43,624 (3175) b | Ramachandran plot (%)c | |
| Multiplicity | 2.25 (2.35) | Most favored | 95.5 |
| Completeness (%) | 96.9 (96.5) | Additionally allowed | 3.9 |
| Mean I/σI | 13.1 (5.4) | Outliers | 0.6 |
| Rmeasd | 0.063 (0.196) | ||
a Rcryst = Σhkl‖Fo‖Fc‖/Σhkl‖Fo|, where Fo and Fc are the observed and calculated structure factor amplitudes, respectively. Rfree is calculated from a randomly chosen 5% sample of all unique reflections not used in refinement.
b Values in parentheses are for the highest resolution shells.
c Data were defined using MolProbity (66).
d Rmeas was defined by Diederichs and Karplus (65).