Table 1. Data collection and refinement statistics.
| Data collection statistics | |
| PDB entry | 8g82 |
| Diffraction source | Beamline 17-ID-1, NSLS-II |
| Wavelength (Å) | 0.9213 |
| Temperature (K) | 100 |
| Detector | Dectris EIGER 9M |
| Resolution range (Å)† | 26.5–1.20 (1.24–1.20) |
| Space group | P212121 |
| Unit cell | |
| a, b, c (Å) | 30.49, 71.15, 82.44 |
| α, β, γ (°) | 90.0, 90.0 90.0 |
| No. of observed reflections | 276753 (10882) |
| No. of unique reflections | 53037 (3474) |
| Average multiplicity | 5.2 (3.1) |
| Completeness (%) | 93.0 (61.9) |
| Mean I/σ(I) | 13.5 (1.8) |
| Estimated Wilson B factor (Å2) | 13.6 |
| R merge ‡ | 0.056 (0.657) |
| R meas § | 0.062 (0.777) |
| R pim ¶ | 0.026 (0.405) |
| CC1/2 †† | 0.999 (0.668) |
| Refinement and model statistics | |
| No. of reflections used | 53028 |
| No. of reflections used for R free | 2000 |
| R work | 0.153 (0.233) |
| R free | 0.171 (0.292) |
| No. of non-hydrogen atoms | |
| Vancomycin | 1010 |
| Ligand | 150 |
| Solvent | 288 |
| Average B factor (Å2) | |
| Vancomycin | 15.2 |
| Ligand | 15.5 |
| Solvent | 30.3 |
| RMS deviations from ideality | |
| Bonds (Å) | 0.012 |
| Angles (°) | 1.76 |
| Clashscore | 2.05 |
Values in parentheses refer to the highest-resolution shell.
R merge is calculated by the equation R merge = Σ hkl Σ i |Ii (hkl) − 〈I(hkl)〉|/Σ hkl Σ i Ii (hkl), where Ii (hkl) is the ith measurement.
R meas (or redundancy-independent R merge) is calculated by the equation R meas = Σ hkl [N/(N − 1)]1/2Σ i |Ii (hkl) − 〈I(hkl)〉|/Σ hkl Σ i Ii (hkl), where Ii (hkl) is the ith measurement and N is the redundancy of each unique reflection hkl (Diederichs & Karplus, 1997 ▸).
R pim is calculated by the equation R pim = Σ hkl [1/(N − 1)]1/2Σ i |Ii (hkl) − 〈I(hkl)〉|/Σ hkl Σ i Ii (hkl), where Ii (hkl) is the ith measurement and N is the redundancy of each unique reflection hkl (Weiss, 2001 ▸).
CC1/2 is the correlation coefficient between two randomly chosen half datasets (Karplus & Diederichs, 2012 ▸).