Table 1. X-ray data-collection and refinement statistics.
Values in parentheses are for the highest resolution shell. MAD data-collection statistics for Salmonella FlhBC have been published in Meshcheryakov Samatey (2011 ▶).
| Salmonella FlhBc | Aquifex FlhBc | ||||
|---|---|---|---|---|---|
| Native | Native | SeMet derivative | |||
| Peak | Inflection | Remote | |||
| Data collection | |||||
| Space group | P42212 | C2 | C2 | ||
| Unit-cell parameters (, ) | a = b = 49.1, c = 143.1, = = = 90 | a = 114.6, b = 33.8, c = 122.4, = = 90, = 107.8 | a = 113.4, b = 33.6, c = 122.2, = = 90, = 107.9 | ||
| Molecules in asymmetric unit | 1 | 3 | 3 | ||
| Wavelength () | 0.9 | 0.9 | 0.9791 | 0.97936 | 0.99508 |
| Resolution () | 40.452.45 (2.582.45) | 47.762.55 (2.692.55) | 503.00 (3.163.00) | 503.00 (3.163.00) | 503.00 (3.163.00) |
| R merge † | 0.075 (0.380) | 0.056 (0.386) | 0.094 (0.452) | 0.069 (0.407) | 0.064 (0.368) |
| I/(I) | 16.2 (5.7) | 12.5 (3.4) | 7.6 (2.4) | 9.9 (3.0) | 10.5 (3.2) |
| Completeness (%) | 98.8 (100) | 99.3 (100) | 100 (100) | 100 (100) | 100 (100) |
| Multiplicity | 7.7 (7.9) | 3.7 (3.8) | 3.6 (3.7) | 3.7 (3.7) | 3.7 (3.7) |
| Refinement | |||||
| Resolution () | 28.072.45 | 29.752.55 | |||
| R work/R free (%) | 23.1/24.7 | 24.1/26.2 | |||
| No. of atoms | |||||
| Protein | 992 | 2707 | |||
| Ligand/ion | 4 | 0 | |||
| Water | 20 | 48 | |||
| Wilson plot B factor (2) | 79.3 | 83.7 | |||
| Average B factor (2) | |||||
| Protein | 78.8 | 73.6 | |||
| Ligand/ion | 77.2 | N/A | |||
| Water | 39.3 | 61.2 | |||
| R.m.s. deviations | |||||
| Bond lengths () | 0.021 | 0.019 | |||
| Bond angles () | 2.090 | 1.844 | |||
| Ramachandran plot (%) | |||||
| Most favoured | 97.5 | 99.7 | |||
| Additionally allowed | 2.5 | 0.3 | |||
| Disallowed | 0 | 0 | |||
†
R
merge = 
, where Ii(hkl) is the intensity of the ith measurement of reflection hkl and I(hkl) is the mean value of Ii(hkl) for all i measurements.