Table 1. Summary of data-collection, structure-determination and refinement statistics.
Values in parentheses are for the highest resolution shell.
| Data collection | |
| Wavelength (Å) | 1.000 |
| Space group | P21 |
| Unit-cell parameters (Å, °) | a = 39.33, b = 63.64, c = 51.15, β = 92.29 |
| Resolution (Å) | 30.57–1.33 (1.38–1.33) |
| No. of unique reflections | 56401 (5177) |
| Completeness (%) | 97.0 (89.6) |
| Average multiplicity | 3.6 (3.2) |
| 〈I〉/〈σ(I)〉 | 20.9 (4.4) |
| Molecules per asymmetric unit | 2 |
| Matthews coefficient (Å3 Da−1) | 1.88 |
| Solvent content (%) | 34.6 |
| R merge † | 0.042 (0.210) |
| Structure refinement | |
| Resolution range (Å) | 30.57–1.33 (1.36–1.33) |
| R work/R free ‡ | 0.13/0.18 |
| No. of residues/protein atoms | 282/2439 |
| No. of water atoms | 382 |
| No. of ligand atoms | 23 |
| Average B factor (Å2) | 20.1 |
| Overall B (from Wilson plot) (Å2) | 12.1 |
| MolProbity scores | |
| All-atom clashscore | 10.1 |
| Bad rotamers (%) | 0.78 |
| Ramachandran outliers (%) | 0.0 |
| Ramachandran favored (%) | 99.3 |
| R.m.s.d. from ideal geometry§ | |
| Bond lengths (Å) | 0.022 |
| Bond angles (°) | 2.2 |
†
R
merge = 
, where Ii(hkl) is the ith observation of reflection hkl and 〈I(hkl)〉 is the weighted average intensity for all observations i of reflection hkl.
‡
4% of the reflections from thin shells in the center of each reflection bin were used to calculate R free.
§
Empirical ideal geometry parameters are those derived by Engh & Huber (1991 ▶).