TABLE 1.
Crystal parameters, data collection, and refinement statistics
| Illuminated state
|
|||
|---|---|---|---|
| Complex | Dark state LOV1-447 | Dataset of a single crystal | Composite dataset of LOV1-390 |
| PDB code | 1N9L | 1N9N | 1N9O |
| Crystal parameters: P6522 unit cell (a = b, c), Å | 122.1, 46.1 | 120.9, 46.0 | 121.9, 45.5 |
| Data collection | |||
| Beamline (ESRF, Grenoble) | ID14-4 | ID29 | ID29, ID14-4 |
| Wavelength, Å | 0.9393 | 0.969 | 0.969/0.939 |
| Data statistics | |||
| Resolution, Å | 15.0–1.9 | 15.0–2.3 | 15.0–2.8 |
| No. of observations/unique reflections | 77,830/16142 | 69,773/9184 | 16,983/5009 |
| Completeness (total/high) [%]* | 98.0/96.6 | 99.5/99.9 | 95.2/82.5 |
| I/σ(I) (total/high)* | 12.8/3.5 | 12.6/4.6 | 7.5/2.6 |
| Rsym,(total/high)*† | 6.8/35.1 | 13.2/43.1 | 12.9/32.2 |
| Refinement statistics | |||
| Resolution range, Å | 15.0–1.9 | 15.0–2.3 | 15.0–2.8 |
| Included amino acids | 17–125 | 18–125 | 18–125 |
| No. of protein atoms | 844 | 834 | 834 |
| No. of waters | 108 | 114 | 26 |
| No. of SO42− ions | 1 | 0 | 1 |
| Rwork, Rfree, %‡ | 23.2/24.8 | 21.2/26.5 | 25.0/29.8 |
| Root-mean square deviation for bonds/angles, Å/degrees | 0.008/1.28 | 0.008/1.34 | 0.009/1.32 |
Completeness, Rsym, and I/σ(I) are given for all data and for the highest resolution shell: dark, 1.9–2.0 Å; illuminated 1, 2.3–2.4 Å; composite dataset, 2.8–2.9 Å.
Rsym = ∑|I − 〈I〉|/∑I.
Rwork = ∑|Fobs| − k|Fcalc|/∑|Fobs|.
5% of randomly chosen reflections were used.