X-Ray diffraction data and structure refinement
| Crystal | Native | Dehydrated |
| Data collection | ||
| Space group | P212121 | P212121 |
| Cell dimensions | ||
| a, b, c (Å) | 126.8, 131.4, 190.2 | 126.9, 119.8, 182.3 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 |
| Resolution range (Å) | 50.0–2.75 | 50–2.9 |
| CC1/2b | 99.7 (13.4)a | 98.7 (11.8)a |
| Rmerge (%)c | 11 (305.7) | 26.5 (449.3) |
| I/σ (I) | 10 (0.4) | 7.96 (0.35) |
| Completeness (%) | 98 (88) | 99.3 (99.8) |
| Redundancy (%) | 4.0 (3.1) | 4.11 (4.19) |
| Solvent content (%) | 69 | 65 |
| Refinement | ||
| Reflections(total/unique) | 328,583/81,493 | 254,780/61,864 |
| Rworkd/Rfreee | 0.197/0.225 | 0.231/0.264 |
| Ramachandran statisticsf (favored/allowed/outliers) | 95.9/3.8/0.3 | 94.7/5.1/0.2 |
| MolProbity scoref (%) | 1.54 (100%) | 1.67 (100%) |
| Clash scoref (%) | 4.90 (100%) | 5.8 (100%) |
| Root mean square deviations | ||
| Bond lengths (Å) | 0.005 | 0.005 |
| Bond angles (°) | 0.773 | 0.783 |
| PDB ID no. | 4NEH | 4NEN |
| Crystal | Native | Dehydrated |
| Space group | P212121 | P212121 |
| Cell dimensions | ||
| 126.8, 131.4, 190.2 | 126.9, 119.8, 182.3 | |
| 90, 90, 90 | 90, 90, 90 | |
| Resolution range (Å) | 50.0–2.75 | 50–2.9 |
| 99.7 (13.4) | 98.7 (11.8) | |
| 11 (305.7) | 26.5 (449.3) | |
| I/σ (I) | 10 (0.4) | 7.96 (0.35) |
| Completeness (%) | 98 (88) | 99.3 (99.8) |
| Redundancy (%) | 4.0 (3.1) | 4.11 (4.19) |
| Solvent content (%) | 69 | 65 |
| Reflections(total/unique) | 328,583/81,493 | 254,780/61,864 |
| 0.197/0.225 | 0.231/0.264 | |
| Ramachandran statistics | 95.9/3.8/0.3 | 94.7/5.1/0.2 |
| MolProbity score | 1.54 (100%) | 1.67 (100%) |
| Clash score | 4.90 (100%) | 5.8 (100%) |
| Root mean square deviations | ||
| 0.005 | 0.005 | |
| 0.773 | 0.783 | |
| PDB ID no. | 4NEH | 4NEN |
Numbers in parentheses correspond to the outermost resolution shell.
CC1/2 = Pearson’s correlation coefficient between average intensities of random half data sets for each unique reflection (Karplus and Diederichs, 2012).
Rmerge = ΣhklΣi|Ii(hkl) − <Ī(hkl)>|/ΣhklΣiIi(hkl), where Ii(hkl) and <Ī(hkl)> are the i and mean measurement of the intensity of reflection hkl.
Rwork = Σhkl||Fobs(hkl)| − |Fcalc(hkl)||/Σhkl|Fobs(hkl)|, where Fobs(hkl) and Fcalc(hkl) are the observed and calculated structure factors, respectively. No I/σ(I) cutoff was applied.
Rfree is the R value obtained for a test set of reflections consisting of a randomly selected ∼5% subset of the data set excluded from refinement.
Reported by MOLPROBITY (Davis et al., 2007).
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