Table 1. Data-collection and refinement statistics for PA4019.
Values in parentheses are for the highest resolution shell.
| Data collection | |
| Wavelength () | 0.933 |
| Space group | F23 |
| Unit-cell parameter () | a = 141.8 |
| Resolution () | 81.851.5 (1.581.50) |
| No. of observed reflections | 166122 (24020) |
| No. of unique reflections | 35844 (5474) |
| No. of reflections in the R free data set | 1885 |
| Completeness (%) | 99.9 (100) |
| R merge † (%) | 6.9 (49.3) |
| Mean I/(I) | 14.4 (2.8) |
| Multiplicity | 4.4 (4.4) |
| B factor from Wilson plot (2) | 21.6 |
| Refinement | |
| R ‡/R free § (%) | 17.1/19.4 |
| No. of non-H atoms | |
| Protein | 1770 |
| FMN | 31 |
| Water | 139 |
| Sulfate | 10 |
| B factors (2) | |
| Protein, average | 14.6 |
| FMN | 14.7 |
| Water | 22.5 |
| Sulfate | 20.7 |
| R.m.s.d. bond lengths () | 0.019 |
| R.m.s.d. bond angles () | 1.92 |
| Ramachandran plot (%) | |
| Favoured | 100 |
| Allowed | 0 |
| Disallowed | 0 |
†
R
merge = 
, where Ii(hkl) is the intensity measured for a given reflection and I(hkl) is the average intensity for multiple measurements of this reflection.
‡
R = 
, where F
obs and F
calc are the observed and calculated structure-factor amplitudes, respectively, for 95% of the reflection data used in the refinement.
§
R
free =
for 5% of the reflection data that were excluded during refinement.