Table 1.
Crystallographic Data and Refinement Statistics
| BroBep6_tBID1 | Bc/Bep9_tBID1 | BheBepE_BID1 | |
|---|---|---|---|
| PDB ID | 4YK1 | 4YK2 | 4YK3 |
| Data Collection Statistics | |||
| X-ray source | CLS 08ID-1 | APS 21-ID-G | APS 21-ID-G |
| X-ray detector | Mar300 CCD | Mar300 CCD | Mar300 CCD |
| Wavelength (Å) | 0.9796 | 0.9786 | 0.9786 |
| Space group | P 41 2 2 | P 21 21 2 | P 1 21 1 |
| Cell dimensions a, b, c (Å), β (°) | 79.25, 79.25, 85.97, 90.00 | 76.68, 62.31, 71.04, 90.00 | 58.07, 77.42, 67.51, 93.66 |
| Resolution limits (Å) | 50.0–2.10 (2.15–2.10) | 50.0–2.05 (2.10–2.05) | 50.0–2.20 (2.26–2.20) |
| Rmergea (%) | 7.0 (58.2) | 6.1 (54.8) | 4.4 (52.9) |
| Rmeasb (%) | 7.2 (60.2) | 6.8 (61.1) | 5.0 (59.6) |
| CC1/2 (%) | 100 (94.3) | 99.9 (89.0) | 99.9 (84.2) |
| <I/s(I)> | 29.99 (5.32) | 19.33 (3.18) | 23.49 (2.91) |
| Wilson B factor | 25.9 | 19.7 | 33.7 |
| Total reflections | 473,920 (34,650) | 106,806 (7,902) | 140,015 (10,368) |
| Unique reflections | 30,572 (2,234) | 21,863 (1,597) | 30,337 (2,230) |
| Multiplicity | 15.5 (13.7) | 4.9 (4.9) | 4.6 (4.6) |
| Completeness (%) | 100.0 (100.0) | 99.2 (99.3) | 99.8 (99.9) |
| Mosaicity (°) | 0.190 | 0.161 | 0.273 |
| Refinement Statistics | |||
| Rworkc (%) | 17.7 (20.0) | 17.1 (21.2) | 18.3 (23.2) |
| Rfreed (%) | 20.3 (22.4) | 21.4 (24.0) | 22.5 (25.5) |
| No. of non-H atoms | 1,174 | 1,943 | 3,340 |
| Macromolecules | 1,075 | 1,733 | 3,204 |
| Ligands | 0 | 39 | 12 |
| Solvent | 99 | 171 | 124 |
| Protein residues | 137 | 213 | 434 |
| Rmsd from ideal | |||
| Bond lengths (Å) | 0.008 | 0.007 | 0.008 |
| Bond angles (°) | 0.93 | 0.98 | 0.97 |
| Ramachandran favorede (%) | 99 | 100 | 99 |
| Ramachandran allowede (%) | 0.72 | 0.45 | 1.2 |
| Ramachandran outlierse (%) | 0 | 0 | 0 |
| Clashscoree | 2.77 | 3.11 | 2.91 |
| Average B values (Å2) | 42.51 | 37.04 | 54.01 |
| Macromolecules | 42.17 | 34.95 | 54.19 |
| Ligands | 110.70 | 61.34 | |
| Solvent | 46.23 | 41.36 | 48.63 |
| TLS groups | 4 | 9 | 18 |
Numbers in parentheses refer to the outermost shell.
a
Rmerge = ∑hkl∑i|li(hkl) − <I(hkl)>|/∑hkl∑iIi(hkl), where Ii(hkl) is the observed intensity for a reflection and <I(hkl)> is the average intensity obtained from multiple observations of symmetry-related reflections. b
b
Rmeas = ∑hkl [N/(N−1)]1/2 ∑i|li(hkl) − <I(hkl)>|/∑hkl∑iIi(hkl) where Ii(hkl) is the observed intensity for a reflection, <I(hkl)> is the average intensity obtained from multiple observations of symmetry-related reflections and N is the number of observations of intensity I(hkl).
c
Rwork = ∑hkl||Fobs| − |Fcalc||/∑hkl|Fobs|.
d
Rfree is the R value calculated for 5% of the dataset that was not included in the refinement.
e
MolProbity.