Table 1.
Summary of data collection and refinement statistics.
| SeMet MilB-SO4 | MilB-CMP | BcmB-PO4 | |
|---|---|---|---|
| beamline | APS 24-ID-C | APS 24-ID-C | APS 24-ID-C |
| resolution (Å) | 1.95 | 1.55 | 2.99 |
| wavelength (Å) | 0.97918 | 0.97918 | 0.97918 |
| space group | P6222 | C2 | C2 |
| a (Å) | 97.8 | 45.2 | 177.9 |
| b (Å) | 97.8 | 100.4 | 40.2 |
| c (Å) | 61.9 | 71.5 | 98 |
| β (°) | 90.0 | 99.6 | 98.0 |
| Matthews coefficient | 2.1 | 2.1 | 3.2 |
| % solvent | 41 | 41 | 61 |
| mol/asu | 1 | 2 | 3 |
| Measured reflections | 137124 | 162974 | 54150 |
| Unique reflections | 23697 | 44996 | 14604 |
| Average I/σ | 37.1 (5.3)a | 25.1(3.6) | 17.8 (4.7) |
| Redundancy | 5.7 (5.4) | 3.6(3.6) | 3.7(3.8) |
| Completeness (%) | 98 (97) | 99.8 (100) | 99.9(100) |
| Rsym (%)b | 5.4 (32.1) | 5.7 (35.2) | 10.0(34.2) |
| No. of protein atoms | 1164 | 2369 | 2700 |
| No. of ligand atoms | 10 | 41 | 15 |
| No. of water atoms | 96 | 196 | 10 |
| Reflections in working set | 23686 | 42663 | 14582 |
| Reflections in test set | 1168 | 2269 | 737 |
| R-factor/Rfree (%)c | 20.6/25.2 | 19.9/22.7 | 20.7/23.9 |
| rms deviation from ideals | |||
| bonds (Å) | 0.007 | 0.006 | 0.015 |
| angles (°) | 1.072 | 1.061 | 1.975 |
| average B factor for protein (Å2) | 28.1 | 18.0 | 49.1 |
| average B factor for water (Å2) | 34.1 | 25.6 | 54.5 |
| average B factor for ligand (Å2) | 31.3 | 17.0 | 84.2 |
| Ramachandram plot | |||
| most favored (%) | 97.3 | 98.0 | 96.3 |
| allowed (%) | 2.7 | 2.0 | 3.7 |
| disallowed (%) | 0.0 | 0.0 | 0.0 |
a
Values in parentheses are for the highest-resolution shell.
b
Rsym = ΣΣi | Ii – <I> | / Σ <I>, where <I> is the mean intensity of the N reflections with intensities Ii and common indices h,k,l.
c
Rwork = Σhkl| |Fobs| – k |Fcal| | / Σhkl |Fobs| where Fobs and Fcal are observed and calculated structure factors, respectively, calculated over all reflections used in the refinement. Rfree, is similar to Rwork but calculated over a subset of reflections (5%) excluded from all stages of refinement.