Table 1.
X-ray Diffraction Data and Refinement Statistics
| Data set | FlaIE336A-ADP (native) | FlaIE336A-ADP (SeMet) peak/remote | FlaI-Apo |
|---|---|---|---|
| Diffraction Data Statistics | |||
| Synchrotron Beamline | ALS 8.3.1 | ALS 8.3.1 | ALS SIBYLS |
| Space group | C 2 | C 2 | P 63 |
| Cell dimensions | a=169.5Å; b=148.1Å; c=123.6Å á=ã=90°; â=131.6° |
a=169.6Å; b=148.0Å; c=124.4Å á=ã=90°; â=131.7° |
a=b=130.0Å; c=311.8 Å á=â=90°; ã=120° |
| Wavelength (Å) | 1.09 | 0.98/0.96 | 1.07 |
| Resolution range (Å)1 | 46.0 – 2.0 (2.2-2.0) | 57.9 – 2.5 (2.7-2.5) | 49.9 – 3.6 (3.8-3.6) |
| Completeness (%)1 | 99.7 (95.6) | 99.9 (97.6) | 99.5 (98.3) |
| Observed reflections | 5,453,245 | 2,088,354/2,170,286 | 1,135,996 |
| Unique reflections | 178,574 | 80,054 | 34,746 |
| Rsym (%)1 | 7.1 (49.7) | 5.4 (43.7) | 9.8 (86.0) |
| I/ó1 | 25.9 (2.5) | 36.4 (1.8) | 17.7 (3.0) |
| Refinement Statistics | refined as rigid body only | ||
|
| |||
| Resolution range (Å) | 46 - 2 | 50 – 3.6 | |
| Rwork/Rfree (%)1 | 18.5 (25)/21.4 (29) | 29.6 (37)/31.8 (40) | |
| No. atoms | |||
| Protein | 12,565 | 16,448 | |
| Ligand/ion | 98 | - | |
| Water | 766 | - | |
| Average B-factor | 57.4 | ||
| R.m.s. deviations | |||
| Bond lengths (Å) | 0.008 | ||
| Bond angles (°) | 1.18 | ||
| PDB ID | 4IHQ.pdb | 4II7.pdb | |
1
Values in parentheses are for the highest resolution shell.
2
Rsym is the unweighted R value on I between symmetry mates.
3
Rfree is the cross-validation R factor for 10% of reflections against which the model was not refined.