Table 1. Summary of crystal parameters, data-collection and refinement statistics for mitoNEET purified from an sfGFP fusion.
Space group | P212121 |
Unit-cell parameters (Å, °) | a = 50.74, b = 48.48, c = 59.25, α = 90.00, β = 90.00, γ = 90.00 |
Data collection | λ1, native |
Wavelength (Å) | 1.1158 |
Resolution range (Å) | 38.5–1.40 |
No. of observations | 169484 |
No. of unique reflections | 26874 |
Completeness (%) | 91.1 (76.3) |
Mean I/σ(I) | 19.60 (4.3) |
Rmerge on I† (%) | 5.9 (32.7) |
Model and refinement statistics | |
Data set used | λ1 |
Cutoff criterion | |F| > 0 |
Resolution range (Å) | 38.5–1.40 |
No. of reflections (total) | 26847‡ |
No. of reflections (test set) | 1371 |
Completeness (%) | 91.3 |
Rcryst§ | 0.202 |
Rfree¶ | 0.244 |
Stereochemical parameters | |
Restraints (r.m.s. observed) | |
Bond angle (°) | 1.66 |
Bond length (Å) | 0.012 |
Average isotropic B value (Å2) | 5.64 |
ESU†† based on Rfree (Å) | 0.078 |
R merge = , where I i(hkl) is the scaled intensity of the ith measurement and 〈I(hkl)〉 is the mean intensity for that reflection.
Typically, the number of unique reflections used in refinement is slightly lower than the total number that were integrated and scaled. Reflections are excluded owing to systematic absences, negative intensities and rounding errors in the resolution limits and unit-cell parameters.
R cryst = , where F calc and F obs are the calculated and observed structure-factor amplitudes, respectively.
R free is as for R cryst, but calculated using 5% of the total reflections chosen at random that were omitted from refinement.
ESU, estimated overall coordinate error.