Table 1. Data-collection and refinement statistics for apo SauLigA.
Values in parentheses are for the highest resolution shell.
| Apo1 | Apo2 | |
|---|---|---|
| Data-collection statistics | ||
| Space group | P1 | P212121 |
| Resolution range () | 50.01.8 (1.861.8) | 30.01.9 (1.971.9) |
| Observations | ||
| Overall | 112406 | 107127 |
| Unique | 57629 | 25917 |
| Completeness (%) | 95.5 (85.2) | 92.6 (74.7) |
| R merge † (%) | 5.4 (22.9) | 8.1 (33.8) |
| I/(I) | 15.9 (2.2) | 16.5 (3.3) |
| Refinement statistics | ||
| Resolution range () | 30.01.8 | 30.01.9 |
| No. of reflections | 54693 | 24543 |
| R factors (%) | ||
| R cryst ‡ | 19.6 | 19.3 |
| R free § | 25.0 | 23.5 |
| No. of non-H atoms | ||
| Protein | 4988 | 2415 |
| Solvent | 471 | 167 |
| Sulfate | 40 | |
| Average temperature factor (2) | ||
| Protein | 22.8 | 31.5 |
| Solvent | 30.1 | 39.5 |
| Sulfate | 42.2 | |
| R.m.s.d. from ideal values | ||
| Bond lengths () | 0.013 | 0.022 |
| Bond angles () | 1.334 | 1.931 |
| Ramachandran plot (%) | ||
| Most favorable region | 92.5 | 93.3 |
| Outliers | 0 | 0 |
†
R
merge = 
, where Ii(hkl) is the intensity of the ith measurement of reflection hkl and I(hkl) is the average value over multiple measurements.
‡
R
cryst = 
for all reflections (no cutoff), where F
obs and F
calc are the observed and calculated structure factors, respectively.
§
R free was calculated against 5% of the reflections removed at random.