Table 1. Data collection and refinement statistics.
| Data collection statistics | |
| Temperature, K | 100 |
| X-ray source | BioCars, APS |
| Detector | Quantum 4 CCD |
| Space group | P3(2)21 |
| Cell dimensions, Å | 77.15, 77.15, 151.72 |
| Resolution, Å | 1.9 |
| Total no. of observations | 130133 |
| No. of unique observations | 40,820 |
| Multiplicity | 3.19 |
| Data completeness,* % | 96.9 (86.6) |
| Data > 2σ1,* (%) | 83.7 (57.8) |
| I/σ1* | 28.94 (3.07) |
| Rmerge,*† % | 4.0 (28) |
| Refinement statistics | |
| Nonhydrogen atoms | |
| Protein | 3,160 |
| Water | 430 |
| Cobalt | 1 |
| Chloride | 2 |
| Resolution, Å | 50–1.9 |
| R factor‡ | 23.5 |
| Rfree‡ | 26.4 |
| rmsd from ideality | |
| Bond lengths, Å | 0.005 |
| Bond angles, ° | 1.26 |
| Impropers, ° | 0.71 |
| Dihedrals, ° | 24.66 |
| Ramachandran plot | |
| Most favored | 89.3 |
| Allowed regions | 9.8 |
| B-factors, Å2 | |
| Average main chain | 46.12 |
| Average side chain | 49.11 |
| Average water molecule | 53.17 |
| Cobalt | 45.76 |
| Chloride | 49.9 |
| rmsd bonded Bs | 2.0 |
APS, Advanced Photon Source; rmsd, rms deviation.
*
The values in parentheses are for the highest resolution bin (approximate interval 0.1 Å)
†
Rmerge = Σ|Ihkl – 〈Ihkl〉|/ΣIhkl
‡
R factor = Σhkl||Fo| – |Fc||/Σhkl|Fo| for all data except for 4%, which was used for the Rfree calculation