Table 2 Data collection and refinement statistics.
From: Structural and functional insights into esterase-mediated macrolide resistance
Crystal form I | Crystal form II | |
|---|---|---|
EreCClosed H289N | EreCOpen H289N | |
(PDB ID: 6XCQ) | (PDB ID: 6XCS) | |
Data collection statistics | ||
Resolution range (Å) | 28.15–2.0 (2.072–2.0) | 42.9–2.4 (2.486–2.4) |
Space group | C 2 2 21 | C 1 2 1 |
Unit cell (Å, ˚) | 68.4 92.7 125.8 | 95.3 74.2 129.2, β = 96.4 |
Total reflections | 53938 (5398) | 136190 (13203) |
Unique reflections | 27238 (2699) | 35225 (3479) |
Multiplicity | 2.0 (2.0) | 3.9 (3.8) |
Completeness (%) | 99.2 (99.9) | 99.5 (98.5) |
Mean I/sigma(I) | 35.2 (8.6) | 13.2 (1.3) |
Wilson B-factor (Å2) | 22.3 | 51.8 |
R-merge | 0.032 (0.112) | 0.101 (1.841) |
R-meas | 0.045 (0.158) | 0.117 (2.142) |
CC1/2 | 0.99 (0.98) | 1.00 (0.68) |
CC* | 1.00 (1.00) | 1.00 (0.90) |
Refinement statistics | ||
Rwork | 0.17 (0.21) | 0.24 (0.40) |
Rfreea | 0.22 (0.27) | 0.29 (0.49) |
Number of non-hydrogen atoms | 3585 | 6167 |
Macromolecules | 3319 | 6103 |
Ligands | 5 | N/A |
Water | 261 | 64 |
Protein residues | 408 | 816 |
RMS (bonds, (Å2)) | 0.007 | 0.008 |
RMS (angles, ˚) | 0.89 | 1.23 |
Ramachandran favored (%) | 95.1 | 96.7 |
Ramachandran outliers (%) | 0.25 | 0.25 |
Clashscore | 4.65 | 15.1 |
Average B-factor (Å2) | 26.4 | 73.8 |
Macromolecules | 25.7 | 73.9 |
Ligands | 46.7 | N/A |
Solvent | 34 | 66.3 |
