Table 2.
X-ray Crystallographic Data Collection, Processing and Refinement Statistics for HPAO-2.
| Data Collection and Processing Statistics | |
|---|---|
| Detector type | ADSC Quantum 315r |
| Beam-line and source | 19-ID SBC-CAT, Advanced Photon Source |
| Temperature (K) | 100 |
| Space group | C2 |
| Unit Cell (Å) | 288.5 × 91.1 × 151.1 |
| β=117.2° | |
| Number of molecules in the unit cell, Z | 6 |
| Wavelength (Å) | 0.9785 |
| Resolution (Å)a | 50.0–2.0 (2.07–2.00) |
| Unique reflections | 210,228 |
| Completeness (%)a | 90.6 (69.3) |
| Rmergeab | 0.089 (0.319) |
| I/σIa | 13.4 (3.0) |
| Redundancya | 3.5 (3.1) |
| Crystallographic Refinement and Model Statistics | |
| Resolution range (Å)a | 37.4–2.00 (2.06–2.01) |
| No. of reflections in working seta | 200,161 (10,684) |
| No. of reflections in test seta | 10,514 (539) |
| R-work (%)a,c | 14.5 (21.9) |
| R-free (%)a,d | 19.1 (27.3) |
| No. of non-hydrogen atoms | |
| No. of amino acid residues | 1,899 |
| No. of protein atoms | 15,321 |
| No. of solvent molecules | 3,199 |
| No. of Cu2+ ions | 3 |
| No. of other atoms | 91 |
| Rmsd from ideal geometry | |
| Bond lengths (Å) | 0.026 |
| Bond angles (°) | 2.0 |
| Ramachadran plot | |
| Energetically favored regions (%) | 89.2 |
| Additionally allowed regions (%) | 10.4 |
| Generously allowed regions (%) | 0.2 |
| Disallowed regions (%) | 0.2 |
| Average B-factor (Å2) | |
| Main Chain | 24.4 |
| Side Chain | 26.3 |
| Ligands | 43.8 |
| Solvent Atoms | 44.2 |
a
Numbers in parentheses refer to the highest resolution shell.
b
Rmerge = ∑hkl∑i|Ihkl,i-〈Ihkl〉|/∑hkl∑iIhkl,i, where I is the observed intensity and 〈I〉 is the average intensity for multiple measurements.
c
R-work = Σ||Fo| - |Fc||/ Σ|Fo|, where |Fo| = observed structure factor amplitude and |Fc| = calculated structure factor amplitude for 95% of the data used in refinement.
d
R-free, R-factor based on 5% of the data excluded from refinement.