Table 1.
Data Collection, Phasing and Refinement Statistics
| “Refinement Set” † | “Phasing Set”† | |
|---|---|---|
| Data collection and phasing statistics | ||
| Space Group | P212121 | P212121 |
| Cell dimensions (Å) – a, b, c | 42.00, 49.55, 148.68 | 42.01, 49.55, 148.69 |
| X-ray source | ALS 5.0.2 | ALS 5.0.2 |
| Wavelength (Å) | 0.979 (Se-met inflection) | 0.979 (Se-met inflection) |
| Resolution (Å) | 50-1.84 | 50-2.70 |
| Total measurements | 106261 | 34827 |
| Unique reflections | 27423 | 9035 |
| Completeness (%) | 98.9 (98.1) | 99.9 (100) |
| I/σ | 20.9 (3.3) | 30.7 (23.0) |
| Redundancy | 3.9 (3.9) | 3.9 (4.0) |
| Linear Rsym | 5.0 (32.7) | 3.3 (5.0) |
| Linear Rmerge | 6.8 (38.4) | 5.0 (7.0) |
| FOM (acentric) | – | 0.528 |
| Refinement statistics | ||
| Rcryst (%) | 16.6 | – |
| Rfree (%) | 19.1 | – |
| ϕψ most favored (%)* | 94 | – |
| ϕψ additionally allowed (%)* | 6 | – |
| RMSD bond (Å) | 0.023 | – |
| RMSD angle (degrees) | 1.59 | – |
| Wilson B (Å2) | 17.7 | – |
| Average overall B (Å2) | 23.8 | – |
| Protein residues | 332 | – |
| Water molecules | 279 | – |
| Ions | 19 Na | – |
| PDB accession code | 3NV0 | – |
Values for the outermost resolution shell are shown in brackets. FOM, figure of merit; B, atomic displacement parameter; Rfree, R factor of 5% of the reflections excluded from the refinement.
*
Ramachandran values from the PROCHECK program of the PDB validation server http://deposit.rcsb.org/validate/
†
Both “Refinement Set” and “Phasing Set” are from the same dataset. “Phasing Set” describes a subset of the inflection dataset (i.e. anamolous data to 2.7 Å resolution) used for SAD phasing. “Refinement Set” describes the full inflection dataset (i.e. to 1.84 Å resolution) that was used for refinement, model rebuilding and phase extension of the phases determined from the “Phasing Set”.