TABLE 1.
Crystallographic data for the apo-form and FMN·FMN and FMN·NADH complexes of EmoB
P, peak; I, inflection; R, remote; r.m.s.d., root mean square deviation.
|
Apo
|
FMN·FMN complex
|
FMN·NADH complex
|
||
|---|---|---|---|---|
| Native | Se-MAD | |||
| Data | ||||
| Wavelength (Å) | 1.0332 | 0.97925 (P), 0.97942 (I), 0.91162 (R) | 1.54 | 1.54 |
| Resolution (Å) | 20-2.5 | 47.4-2.66 (P), 47.4-2.66 (I), 47.4-2.62 (R) | 20-2.5 | 20-2.5 |
| Space group | P6422 | P6422 | P6422 | P6422 |
| Cell dimensions (Å) | a = 101.59, c = 130.16 | a = 101.78, c = 130.07 | a = 101.27, c = 130.22 | a = 101.18, c = 129.71 |
| Asymmetric unit | 1 molecule | 1 molecule | 1 molecule | 1 molecule |
| Total observations | 233,238 | 133,802 (P), 136,160 (I), 141,191 (R) | 233,187 | 233,200 |
| Completeness (%) | 99.9 (99.7) | 100.0 (100.0) | 99.9 (99.3) | 99.9 (99.5) |
| Rsymab | 5.5 (13.6) | 8.3 (13.9) (P), 9.5 (14.4) (I), 9.8 (16.0) (R) | 5.7 (11.4) | 4.5 (9.5) |
| Refinement | ||||
| Resolution (Å) | 12-2.5 | 12-2.5 | 12-2.5 | |
| No. of reflections (>2σ) | 12,415 (89%) | 13,826 (99%) | 13,264 (96%) | |
| Rcrystc | 20.2 | 20.3 | 20.2 | |
| Rfreed | 23.6 | 23.2 | 23.8 | |
| r.m.s.d. bonds (Å) | 0.014 | 0.016 | 0.016 | |
| r.m.s.d. angles | 3.185° | 3.85° | 3.82° | |
| No. of atoms | ||||
| Protein and ligand | 1418 | 1480 | 1493 | |
| Water | 127 | 121 | 122 | |
a
Numbers in parentheses refer to the highest resolution shell.
b
Rsym = ∑|Ih - <Ih>|/∑Ih, where <Ih> is the average intensity over symmetry equivalent reflections.
c
Rcryst = ∑|Fo - Fc|/∑Fo, where summation is over the data used for refinement.
d
Rfree was calculated as for Rcryst using 5% of the data that were excluded from refinement.