Table 1 X-ray data collection and refinement statistics for MjTX-II/RA and MjTX-II/ASA structures.
MjTX-II/RA | MjTX-II/ASA | |
|---|---|---|
Space Group | P212121 | P21 |
Unit Cell (Å, °) | a = 46.1; b = 65.8; c = 90.4 | a = 39.6; b = 65.6; c = 55.1; β = 92.7 |
Resolution range (Å) | 23.55–1.59 (1.65–1.59) | 18.32–1.69 (1.75–1.69) |
Unique reflections | 37011 (3613) | 29552 (2767) |
Multiplicity | 9.7 (4.7) | 3.3 (3.2) |
Completeness (%) | 99.7 (98.7) | 94.0 (88.9) |
Mean I/σ (I) | 21.82 (3.0) | 16.3 (2.4) |
Molecules in ASU | 2 | 2 |
Matthews coefficient VM (Å3Da−1) | 2.5 | 2.5 |
Rmergeb (%) | 10.5 (72.3) | 4.9 (53.3) |
Reflections used in refinement | 37010 (3613) | 29545 (2764) |
Reflections used for Rfree | 1851 (181) | 1441 (129) |
R work | 15.8 (20.7) | 17.9 (23.4) |
R free | 19.0 (23.7) | 21.8 (28.7) |
Number of non-hydrogen atoms | ||
Protein | 1913 | 1908 |
Water | 392 | 314 |
Ligands | 26 | 38 |
Rosmarinic acid / CC | 1/0.8 | — |
Acetylsalicylic acid / CC | — | 2/0.8; 0.8 |
Average B-factor | ||
Overall | 21.3 | 25.2 |
Protein | 18.9 | 23.6 |
Ligands | 35.4 | 39.1 |
Solvent | 31.9 | 33.8 |
Ramachandran Plot (%)c | ||
Favored | 97.1 | 96.7 |
Outliers | 0 | 0 |
Rotamer outliers (%) | 1.4 | 0 |
Cβ outliers | 0 | 0 |
Clash score | 3.17 | 6.84 |
RMS (bonds) (Å) | 0.013 | 0.013 |
RMS (angles) (°) | 1.57 | 1.16 |
