TABLE 1.
X-ray data collection, refinement and validation statistics.
| Ligand | HP2 | HP3 | HP5 | HP10 | HP19 | HP20 | HP22 | HP23 |
| PDB ID | 8DIQ | 8DIP | 8DIS | 8D1W | 8DIY | 8D20 | 8D22 | 8D24 |
| Beamline | CLS 08B1-1 | APS 19-ID | APS 19-ID | APS 19-ID | CLS 08B1-1 | CLS 08B1-1 | CLS 08B1-1 | APS 23-ID-D |
| Data Collection | ||||||||
| Wavelength (Å) | 1.5212 | 0.97918 | 0.97918 | 0.97918 | 1.5212 | 1.5212 | 1.5212 | 1.03322 |
| Resolution (Å) | 50.0–2.15 | 50.0–1.88 | 50.0–2.25 | 50.0–2.10 | 50.0–1.90 | 50.0–1.95 | 50.0–2.00 | 50.0–1.75 |
| Space Group | P6522 | P6522 | P6522 | P6522 | P6522 | P6522 | P6522 | P6522 |
| No. of molecules in ASU | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 |
| Unit cell parameters (Å) | a = 85.11, c = 292.07 | a = 84.26, c = 291.78 | a = 84.38, c = 292.49 | a = 84.29, c = 292.22 | a = 83.88, c = 291.23 | a = 84.32, c = 291.75 | a = 84.28, c = 292.20 | a = 84.00, c = 292.60 |
| No. of unique reflections a | 34,525 (5360) | 51,027 (8063) | 30,364 (4774) | 36,996 (5825) | 49,029 (7724) | 44,948 (6955) | 42,527 (6624) | 62,702 (9890) |
| Wilson B-Factor (Å2) | 40.5 | 33.4 | 34.5 | 35.1 | 28.3 | 27.6 | 33.1 | 29.4 |
| Redundancy a | 19.1 (19.6) | 18.9 (19.6) | 18.9 (19.2) | 18.9 (19.8) | 18.5 (17.4) | 19.2 (19.6) | 18.7 (18.9) | 19.0 (19.6) |
| Rsym (%) a , b | 8.1 (60.9) | 6.2 (46.4) | 11.2 (52.8) | 9.3 (49.5) | 8.6 (51.3) | 8.2 (50.7) | 7.5 (50.4) | 6.4 (51.2) |
| Average I/σ a | 27.30 (5.55) | 35.23 (6.36) | 27.10 (8.99) | 28.90 (8.26) | 26.44 (5.67) | 37.96 (9.25) | 30.55 (6.13) | 32.2 (6.01) |
| Refinement | ||||||||
| Resolution (Å) | 48.73–2.15 | 45.62–1.88 | 48.80–2.25 | 45.66–2.10 | 48.58–1.90 | 45.63–1.95 | 48.75–2.00 | 48.81–1.75 |
| Completeness (%) | 97.8 | 99.9 | 99.9 | 99.9 | 99.9 | 97.3 | 99.2 | 99.9 |
| Rwork/Rfree (%) c | 20.1/24.0 | 18.9/21.6 | 18.3/22.6 | 19.1/22.1 | 19.3/22.2 | 19.6/22.7 | 19.9/23.1 | 20.1/21.7 |
| No. of atoms | ||||||||
| Protein | 3003 | 3069 | 2987 | 2973 | 3005 | 3010 | 2982 | 3076 |
| Ligand/ion | 34 | 49 | 30 | 37 | 29 | 29 | 38 | 47 |
| Water | 239 | 277 | 236 | 265 | 310 | 321 | 302 | 301 |
| RMSD bond length (Å) | 0.011 | 0.013 | 0.012 | 0.012 | 0.014 | 0.013 | 0.014 | 0.013 |
| RMSD bond angle (°) | 1.712 | 1.781 | 1.729 | 1.780 | 1.816 | 1.800 | 1.835 | 1.860 |
| Ramachandran Analysis | ||||||||
| Favored (%) | 96.1 | 97.3 | 96.9 | 97.3 | 96.9 | 97.5 | 96.1 | 96.7 |
| Outliers (%) | 0.8 | 0.3 | 0.3 | 0.6 | 0.3 | 0.3 | 0.6 | 0.0 |
a
Values in parentheses denote the highest-resolution shell.
b
Rsym = Σ[(I−< I >)]/Σ(I), where I is the observed intensity and < I > is the average intensity.
c
Rwork = Σ[|Fobs|−|Fcalc|]/Σ|Fobs|, where |Fobs| and |Fcalc| are magnitudes of observed and calculated structure factors. Rfree was calculated as Rwork using 5.0% of the data, which was set aside for an unbiased test of the progress of refinement.