Table 1. Data collection and refinement statistics.
| FrpB variant | F3-3 | F5-1 (Fe) | F5-1 (apo) | |
| Space group | P 21 21 21 | C2 | C2 | |
| Unit cell parameters | a = 85.3 Å, b = 104.6 Å,c = 269.1 Å | a = 176.0 Å, b = 78.7 Å,c = 73.4 Å, β = 97.2° | a = 175.2 Å, b = 79.1 Å,c = 74.7 Å, β = 97.6° | |
| X-ray source and wavelength (Å) | DLSb I24 (0.978) | DLS I24 (0.969) | DLS I24 (1.740) | DLS I24 (0.969) |
| Resolution range (Å) | 134–2.40 (2.46-2.40)a | 36–2.60 (2.67-2.60) | 40-5.0 (5.13-5.0) | 37-2.32 (2.38-2.32) |
| Multiplicity | 3.8 (2.2) | 2.6 (2.6) | 3.2 (3.1) | 2.2 (2.2) |
| Significance (<I>/sd) | 10.2 (2.3) | 12.7 (2.2) | 11.3 (7.3) | 9.8 (2.0) |
| No. unique reflections | 86,235 | 29,989 | 27,289 | 43,114 |
| Completeness (%) | 90.7 (83.1) | 97.4 (98.9) | 99.2 (99.4) | 98.2 (98.8) |
| Rmerge (%)c | 10.8 (37.9) | 5.5 (51.7) | 9.3 (14.6) | 5.0 (29.8) |
| Refinement Statistics | ||||
| Rcryst | 24.2 | 22.7 | 23.3 | |
| Rfree (5% data) | 29.6 | 27.8 | 28.1 | |
| Nonhydrogen atoms | ||||
| All | 15,985 | 5,222 | 5,182 | |
| Water | 328 | 44 | 80 | |
| Mean overall B (Å2) | 22.5 | 48.9 | 45.1 | |
| RMSD from ideal values | ||||
| Bond distance (Å) | 0.024 | 0.024 | 0.017 | |
| Bond angle (degrees) | 2.1 | 2.2 | 1.9 | |
a
values in parentheses refer to the outer resolution shell.
b
Diamond Light Source.
c
Rmerge = ΣhklΣsym|I−<I>|/ΣhklI.