Table 1.

Data collection and refinement statistics

Aer-PAS-GVV PDB ID: 8DIK
Data collection
Space group	P21
Cell dimensions
a, b, c (Å)	24.59, 62.95, 78.01
α, β, γ (°)	90, 89.96, 90
Resolution (Å)	49.0–2.40 (2.44–2.40)a
Rmeasb	0.168 (0.586)
I/σI	11.0 (1.6)
Completeness (%)	99.4 (98.7)
Redundancy	6.4 (5.0)
CC1/2	0.978 (0.927)
Refinement
Resolution (Å)	49.0–2.40 (2.53–2.40)
No. of reflections	9349
Rworkc	0.254 (0.301)
Rfreed	0.275 (0.353)
No. of atomsd
Protein	1911
Ligand/ion	106
Water	52
B-factors (Å2)
Protein	29.1
Ligand/ion	31.2
Water	25.4
Wilson	29.6
R.M.S. deviations
Bond lengths (Å)	0.003
Bond angles (°)	0.523
MolProbity validatione
MolProbity Ramachandran outliers (%)	0.43
MolProbity Ramachandran favored (%)	95.3
MolProbity rotamer outliers (%)	0.00
MolProbity C-beta outliers	0
MolProbity clashscore	7.8
MolProbity protein geometry score	1.7

^aValues in parentheses are for highest resolution shell.

^b${\mathrm{R}}_{\text{meas}}=\frac{{\sum }_{hl}{\left(\frac{n_h}{n_h-1}\right)}^{\frac{1}{2}}\left|I_{hl}-I_h\right|}{{\sum }_{hl}{I}_{hl}}$ QUOTE , where h represents the indices of the unique reflections, hl denotes the n_h symmetry–related reflections to h, and (|I_hl-I_h|) is the absolute difference of the observed intensities to their mean intensity I_h.

^c${\mathrm{R}}_{\text{work}}=\frac{{\sum }_h\left|\left|F_o\right|-\left|F_c\right|\right|}{{\sum }_h\left|F_o\right|}$where |F_o| represents the observed structure factor and |F_c| represents the calculated structure factor amplitude. R_{free is} calculated against 10% of the reflections removed from refinement at random.

^dHydrogen atoms not included in counts.

^eMolProbity was used to analyze the structure.