Table 1.
Crystallographic Data Collection and Refinement Statistics
| Protein | OGFOD1 Mn2+ NOG | OGFOD1 Mn2+ 2,4-PDCA | Tpa1p Mn2+ NOG | Tpa1p Mn2+ 2,4-PDCA | Tpa1p Mn2+ IOX3 |
| X-Ray source | Diamond Light Source beamline I04 | Diamond Light Source beamline I04-1 | In-house | Diamond Light Source beamline I04 | Diamond Light Source beamline I04 |
| Wavelength (Å) | 0.83440 | 0.97949 | 1.5418 | 0.83440 | 1.2716 |
| PDB acquisition code | 4NHX | 4NHY | 4NHL | 4NHK | 4NHM |
| Resolutiona (Å) | 45.2–2.10 (2.18–2.10) | 48.2–2.60 (2.69–2.60) | 29.7–2.84 (2.94–2.84) | 48.6–1.90 (1.97–1.90) | 46.9–1.90 (1.97–1.90) |
| Space group | P3221 | P21212 | C2 | C2 | C2 |
| Unit Cell Dimensions | |||||
| a, b, c (Å) | 64.4, 64.4, 232.0 | 108.7, 130.5, 175.8 | 168.2, 67.3, 71.0 | 168.0, 67.7, 70.9 | 169.4, 67.6, 71. 5 |
| α, β, γ (°) | 90, 90, 120 | 90, 90, 90 | 90, 105.1, 90 | 90, 104.9, 90 | 90, 105.3, 90 |
| Molecules per ASU | 1 | 4 | 1 | 1 | 1 |
| Wilson B factor (Å2) | 43.8 | 42.3 | 44.5 | 35.3 | 34.6 |
| Total no. of reflections observed | 536,556 | 419,736 | 68,118 | 396,484 | 404,304 |
| No. of unique reflectionsa | 33,097 (2,981) | 76,983 (7,587) | 18,332 (1,806) | 59,886 (5,937) | 61,321 (6,037) |
| Multiplicitya | 16.2 (6.1) | 5.5 (5.5) | 3.7 (3.7) | 6.6 (5.9) | 6.6 (6.3) |
| Completenessa (%) | 99.1 (91.7) | 100.0 (100.0) | 100.0 (100.0) | 99.0 (98.2) | 99.4 (98.5) |
| I/σ(I)a | 17.4 (2.5) | 12.7 (1.9) | 7.4 (2.1) | 24.7 (2.5) | 26.5 (2.3) |
| bRcryst | 0.1887 | 0.1854 | 0.1810 | 0.1546 | 0.1449 |
| cRfree | 0.2154 (6.1) | 0.2278 (2.6) | 0.2425 (10.0) | 0.1758 (3.3) | 0.1704 (3.3) |
| Deviation from Idealized Geometry | |||||
| Bond lengths (Å) | 0.006 | 0.007 | 0.011 | 0.010 | 0.010 |
| Bond angles (°) | 1.0 | 0.9 | 1.3 | 1.2 | 1.3 |
| Average B factord (Å2) | |||||
| All atoms | 50.8 (3,970) | 61.1 (15,237) | 42.7 (4,467) | 44.8 (4,776) | 42.4 (4,974) |
| Protein | 50.6 (3,777) | 61.2 (15,084) | 42.9 (4,382) | 44.6 (4,380) | 41.5 (4,407) |
| Inhibitor | 35.2 (10) | 50.7 (48) | 33.0 (10) | 34.5 (12) | 35.1 (19) |
| Metal (Mn2+) | 31.9 (1) | 47.4 (4) | 34.3 (1) | 28.3 (1) | 23.5 (1) |
| Water | 54.9 (175) | 43.7 (83) | 31.4 (74) | 46.2 (359) | 49.7 (535) |
| Ramachandran Plot | |||||
| Favored (%) | 96.7 | 96.0 | 95.7 | 98.0 | 98.3 |
| Allowed (%) | 3.3 | 4.0 | 4.3 | 2.0 | 1.7 |
| Disallowed (%) | 0 | 0 | 0 | 0 | 0 |
a
High-resolution shell in parentheses.
b
Rcryst = ∑||Fobs| − |Fcalc||/|Fobs|.
c
Percentage of the total reflections used for Rfree calculation in parentheses.
d
Numbers of atoms in parentheses.