TABLE 1.

Diffraction data and refinement statistics for the PchGH61D structure (PDB code 4B5Q)

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 R_merge = Σ_hklΣ_i|I − 〈I〉|Σ_hklΣ_i|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).