Table 2 Statistics of data collection and structure refinement
Dataset (PDB accession) | Af1 (8PF0) | Af2:7B8 complex (8PEQ) |
|---|---|---|
X-ray source | BESSY BL14.2 | BESSY BL14.1 |
Wavelength [Å] | 0.9184 | 0.9184 |
Detector | CCD MX225 | PILATUS 6 M |
Space group | P41 | C2 |
Cell parameter | ||
a,b,c [Å] | 62.77, 62.77, 67.84 | 168.67, 105.86, 78.99 |
α,β,γ [°] | 90.00, 90.00, 90.00 | 90.00, 93.52, 90.00 |
Resolution [Å] | 30.0-2.2 (2.3-2.2) | 43.0-2.3 (2.4-2.3) |
Completeness [%] | 99.5 (97.6)a | 96.8 (78.7)b |
Total reflections unique reflections | 99386 26176 (3189)a | 210486 59628 (5777)b |
Multiplicity | 3.8 (3.8)a | 3.5 (3.3)b |
Rmerge | 3.1 (38.7)a | 5.8 (39.9)b |
I/σ(I) | 22.9 (3.9)a | 16.5 (3.1)b |
CC1/2 | 99.9 (91.0)a | 99.8 (83.9)b |
Wilson B-factor | 58.6 | 41.9 |
Structure refinement | ||
|---|---|---|
Molecules per asymmetric unit | 1 Af1 | 3 Af2 3 7B8 |
R values [%] | ||
Rwork | 19.3 | 19.8 |
Rfree | 22.6 | 25.1 |
Number of atoms | ||
Protein | 1223 | 9940 |
Cu2+ ions | 4 | – |
Buffer components | 10 | 10 |
Solvent | 78 | 536 |
Average B factor [Å2] | 55.6 | 39.8 |
Rmsd | ||
Bond lengths [Å] | 0.007 | 0.008 |
Bond angles [°] | 1.1 | 1.0 |
Ramachandran [%] | ||
Favoured | 98.0 | 97.9 |
Allowed | 2.0 | 2.0 |
Outlier | 0.0 | 0.1 |
Molprobity clashscore | 2.4 | 4.5 |
