TABLE 1.
Data collection | |
Beamlinea | ID14:EH1 |
Wavelength (Å) | 0.933 |
Space group | C2 |
Unit cell dimensions | |
a, b, c (Å) | 149.3, 37.5, 79.8 |
α, β, γ (°) | 90.0, 117.4, 90.0 |
Rmerge (%)b,c | 8.6 (56.3) |
I/σ(I)b | 10.9 (2.1) |
Completeness (%)b | 98.5 (97.5) |
Multiplicityb | 3.4 (3.3) |
Refinement | |
Resolution(Å) | 40.7–1.75 (1.84–1.75) |
Rwork/Rfree (%) | 18.6/22.3 |
RMSD, bonds (Å)d | 0.007 |
RMSD, angles (degrees)d | 1.165 |
No. of protein residues | 434 |
No. of water molecules | 366 |
No. of metal atoms | 2 |
Average B factor | |
Overall (Å2)e | 20.0 |
Protein (Å2)e | 16.7 |
Metals (Å2)e | 15.5 |
Organic ligands (Å2)e | 34.1 |
Waters (Å2)e | 26.3 |
Ramachandran outliersf (%) | 0.8 |
a Beamlines at the European Synchrotron Radiation Facility (Grenoble, France).
b Values in parentheses are those for the highest resolution shell.
c Rmerge = ΣhklΣi|I − 〈I〉|ΣhklΣi|I|.
d Data from Engh and Huber (71).
e Calculated using MOLEMAN2 (72).
f Calculated using a strict boundary Ramachandran definition given by Kleywegt and Jones (73).