Table 1 |
|
| X-ray data-collection and refinement statistics | |
| SycD21-163/YopD | |
| Data collection | |
| Wavelength (Å) | 0.918 |
| Space group | P3121 |
| Unit cell parameters | |
| a, b, c (Å) | 106.4, 106.4, 52.0 |
| α, β, γ (°) | 90, 90, 120 |
| Resolution range (Å) | 25–2.5 (2.64-2.5) |
| No. observed/unique reflections | 166476/11931 |
| Completeness | 99.4 (97.0) |
| Multiplicity | 14.0 (10.0) |
| Rmerge (%)* | 10.6 (57.1) |
| Mean I/σ(I) | 18.5 (3.1) |
| Wilson B factor (Ų) | 79.6 |
| Refinement | |
| Rwork/Rfree (%)§ | 19.0/23.8 (31.3/34.8) |
| Mean B factor (Ų) | |
| Overall | 79.2 |
| Protein | 78.1 |
| Peptide | 84.0 |
| Ligand/ion | 105.3 |
| Water | 75.3 |
| No. of atoms | |
| Protein/peptide | 1127 |
| Ligand/ion | 35 |
| Water | 17 |
| R.m.s.d. | |
| bond (Å) | 0.007 |
| angle (°) | 1.061 |
| Ramachandran | |
| favored (%) | 95.6 |
| allowed (%) | 4.4 |
where Ii(hkl) is the ith measurement of the reflection (hkl).
§
. Rwork was calculated from the work set. Rfree was calculated from the test set encompassing 4.9% of the total reflections. The
test set was not used in refinement. Values in parentheses belong to the highest resolution
shell.
Schreiner and Niemann BMC Structural Biology 2012 12:13 doi:10.1186/1472-6807-12-13
