Table 2. Room-temperature neutron crystallographic data-collection and joint XN refinement statistics for XI-Ni2-Sorbitol_xn (pH = 5.9).
Values in parentheses are for the highest resolution shell. Data were collected from one crystal.
| PDB entry | 4dvo |
| Data collection | |
| Space group | I222 |
| Unit-cell parameters (Å, °) | a = 94.06, b = 99.43, c = 102.80, α = β = γ = 90 |
| Resolution (Å) | 49.72–2.00 (2.10–2.00) |
| R merge | 0.154 (0.408) |
| 〈I/σ(I)〉 | 7.6 (1.8) |
| Completeness (%) | 93.0 (90.0) |
| Multiplicity | 4.0 (2.4) |
| No. of reflections measured | 175145 (9607) |
| No. of unique reflections | 30585 (3983) |
| Data-rejection criterion | No observation and |F| = 0 |
| Joint XN refinement | |
| Resolution (neutron) (Å) | 20–2.0 |
| Resolution (X-ray) (Å) | 20–1.55 |
| No. of reflections (neutron) | 30162 |
| No. of reflections (X-ray) | 64311 |
| Data-rejection criterion | |F| < 2.0 |
| R work/R free (neutron) | 0.190/0.214 |
| R work/R free (X-ray) | 0.194/0.204 |
| No. of atoms | |
| Protein including H and D | 5977 |
| Ligand/ion | 29 |
| Water | 864 [266 D2O molecules] |
| B factors (Å2) | |
| Protein | 24.5 |
| Ligand/ion | 27.6 |
| Water | 42.6 |
| R.m.s. deviations | |
| Bond lengths (Å) | 0.006 |
| Bond angles (°) | 0.921 |