Table 1.
Diffraction data and refinement statistics
| Beam line measurement | Data set 1, ID14-EH2 | Data set 2, ID13 |
|---|---|---|
| Wavelength, Å | 0.933 | 0.964 |
| Resolution, Å | 2.1 | 2.3 |
| Unit cell, Å* | 84.8, 128.7, 50.7 | 85.9, 129.8, 51.2 |
| Mosaicity, ° | 1.7 | 0.5 |
| No. of observations | 99,617 | 43,109 |
| No. of unique reflections | 15,962 | 12,594 |
| Rsym, %† (outer shell)‡ | 7.2 (42.5) | 8.5 (38.4) |
| I/σ (I) (outer shell)‡ | 8.4 (1.8) | 7.2 (1.8) |
| Completeness (outer shell)‡ | 96.1 (80.1) | 96.7 (96.4) |
| Wilson B factor, Å2 | 23.7 | 19.9 |
| Number of atoms | ||
| Total (protein, retinal, ion, water) | 1,682 (1,634, 20, 1, 27) | 1670 (1623, 20, 1, 26) |
| Average B factors, Å2 | ||
| Total (protein, retinal, ion, water) | 37.3 (37.3, 28.2, 38.1, 40.3) | 31.1 (31.1, 20.9, 34.2, 33.2) |
| Rcryst, %§ (outer shell)¶ | 23.7 (27.3) | 22.7 (23.2) |
| Rfree, %‖ (outer shell)¶ | 25.6 (29.5) | 24.2 (24.7) |
| rmsd of bond lengths, Å, and angles, ° | 0.006, 1.0 | 0.007, 1.0 |
Data set 1 was taken on the ID-EH2 beam line; data set 2 was taken on the ID13 beam line.
The space group is C2221.
Rsym = ΣjΣh|Ih,j − 〈Ih〉|/ΣjΣh Ih,j.
Outer shells were 2.21/2.10 Å and 2.42/2.30 Å for data sets 1 and 2, respectively.
Rcryst = Σh∥Fobs(h)| − |Fcalc(h)∥/Σh|Fobs(h)|.
Outer shells for refinement were 2.23/2.10 Å and 2.44/2.30 Å for data sets 1 and 2, respectively.
Calculated from a set of 5% randomly selected reflections that were excluded from refinement.