Table 1.

Data Collection and Refinement Statistics

	P1aABDΔ22/CaMNL	P1aABDΔ22/β4Fn12	P1aABDΔ22
Data Collection
Source	ID14-1 (ESRF)	ID23-2 (ESRF)	ID14-4 (ESRF)
Wavelength (Å)	0.933	0.873	0.939
Resolution (Å)	48.93–1.8 (1.9–1.8)a	48.16–4.0 (4.47–4.0)	60.37–2.30 (2.38–2.30)
Space group	P212121	P65	C2221
Unit cell (Å, °)	a = 59.08, b = 65.38, c = 87.3 α = β = γ = 90	a = 96.32, b = 96.32, c = 207.8 α = 90, β = 90, γ = 120	a = 41.60, b = 159.39, c = 183.83 α = 90, β = 90, γ = 90
Molecules/a.u.	2	4	2
Unique reflections	31805 (4301)	9188 (2594)	28020 (2698)
Completeness (%)	99.2 (94.7)	99.1 (99.5)	99.7 (99.8)
Rmergeb	0.095 (0.488)	0.272 (0.793)	0.125 (0.424)
Rmeasc	0.101 (0.527)	0.300 (0.879)	0.143 (0.483)
Rpimd	0.033 (0.193)	0.123 (0.364)	0.067 (0.224)
Multiplicity	9.4 (7.2)	5.7 (5.6)	4.4 (4.2)
Mean I/sig(I)	17.5 (3.7)	7.4 (3.9)	6.9 (2.2)
CC (1/2)e	0.998 (0.877)	0.977(0.751)	0.945 (0.856)
Refinement
Rworkf/Rfreeg	0.151/0.187	0.224/0.287	0.183/0.245
Rmsd bonds (Å)	0.007	0.004	0.009
Rmsd angles (°)	0.963	0.892	1.246
Ramachandran outliers	0	0	0

see also Figure S5.

^aValues in parentheses are for the highest-resolution shell.

^b$R_{\text{merge}}=\sum \left|I_i-\langle I_i\rangle \right|/\sum I_i$, where I_i is the intensity of the ith observation, and $\langle I_i\rangle$ is the mean intensity of the reflection.

^c$R_{meas}={\sum }_{hkl}{\left[N/(N-1)\right]}^{1/2}{\sum }_i|I_i\left(hkl\right)-\langle I\left(hkl\right)\rangle |/{\sum }_{hkl}{\sum }_i{I}_i\left(hkl\right)$.

^d$R_{pim}={\sum }_{hkl}{\left[1/(N-1)\right]}^{1/2}{\sum }_i|I_i\left(hkl\right)-\langle I\left(hkl\right)\rangle |/{\sum }_{hkl}{\sum }_i{I}_i\left(hkl\right)$, where I_i(hkl) is the observed intensity, and $\langle I\left(hkl\right)\rangle$ is the average intensity of multiple observations of symmetry-related reflections.

^eCC(1/2) = the Pearson correlation coefficient of random half data sets.

^f$R_{work}={\sum }_{hkl}|\left|F_o\right|-\left|F_c\right||/{\sum }_{hkl}\left|F_o\right|$, calculated from working data set.

^gR_free is calculated from 5% of data randomly chosen and not included in refinement.