Table 1. Summary of crystal parameters, data-collection and refinement statistics.
Values in parentheses are for the highest resolution shell.
| Space group | P212121 |
| Unit-cell parameters (Å, °) | a = 62.547, b = 116.809, c = 123.635, α = 90.00, β = 90.00, γ = 90.00 |
| Data-collection and phasing statistics | |
| Energy (keV) | 12.664 |
| Wavelength (Å) | 0.97900 |
| Resolution range (Å) | 43.97–2.50 (2.56–2.50) |
| No. of reflections (measured/unique) | 390157/31664 |
| Completeness (%) | 98.6 (93.1) |
| Rmerge† | 0.106 (0.597) |
| Redundancy | 12.3 (9.0) |
| Mean I/σ(I) | 13.35 (2.68) |
| Mean FOM from CNS | 0.30 |
| Refinement and model statistics | |
| Resolution range (Å) | 84.82–2.50 |
| Data set used in refinement | Selenium peak |
| No. reflections (total/test) | 29882/1607 |
| Rcryst‡ | 0.18831 |
| Rfree§ | 0.24524 |
| R.m.s.d. bonds (Å) | 0.013 |
| R.m.s.d. angles (°) | 1.422 |
| Average B factor (Å2) | 39.453 |
| No. of water molecules | 217 |
| Ramachandran plot, residues in | |
| Most favorable region (%) | 92.3 |
| Additional allowed region (%) | 7.7 |
| Generously allowed region (%) | 0.0 |
| Disallowed region (%) | 0.0 |
†
R
merge = 
, where Ii(h) is the intensity of an individual measurement of the reflection and 〈I(h)〉 is the mean intensity of the reflection.
‡
R
cryst = 
, where F
obs and F
calc are the observed and calculated structure-factor amplitudes, respectively.
§
R free was calculated as R cryst using 5.1% of the randomly selected unique reflections that were omitted from structure refinement.