Table 1.
Crystallographic data and refinement statistics
| Native LIG | Hg derivative | LIG Mn2+ soak | LIG-K148M•ATP•Mn2+ | |
|---|---|---|---|---|
| Data collection | ||||
| Beamline | APS 24-ID-E | APS 24-ID-C | APS 24-ID-C | APS 24-ID-E |
| Space group | C 2 | C 2 | C 2 | P212121 |
| Cell dimensions | ||||
| a, b, c (Å) | 155.2, 114.2, 67.8 | 155.5, 112.5, 68.3 | 155.2, 114.1, 68.2 | 49.3, 56.7, 172.7 |
| α, β, γ (°) | 90, 100.8, 90 | 90, 99.9, 90 | 90, 100.4, 90 | 90, 109.1, 90 |
| Resolution (Å) | 50–2.4 (2.45–2.4) | 50–3.0 (3.05–3.0) | 50–2.5 (2.55–2.5) | 50–2.5 (2.55–2.5) |
| Wavelength (Å) | 0.9791 | 0.9778 | 0.9791 | 0.9791 |
| R pim | 0.056 (0.309) | 0.076 (0.571) | 0.052 (0.436) | 0.044 (0.436) |
| CC(1/2) | 0.993 (0.735) | 0.992 (0.560) | 0.996 (0.713) | 0.991 (0.827) |
| <I>/<σI> | 16.3 (1.9) | 12.9 (1.5) | 22.2 (2.0) | 21.4 (2.5) |
| Completeness (%) | 97.3 (92.5) | 99.1 (99.4) | 97.8 (98.3) | 99.9 (99.3) |
| Redundancy | 3.9 (3.1) | 4.3 (4.1) | 3.4 (3.4) | 7.6 (5.4) |
| Unique reflections | 43858 | 22933 | 39376 | 17102 |
| Phasing | ||||
| Heavy atom sites | 4 | |||
| Figure of merit | 0.577 | |||
| Refinement | ||||
| R work/Rfree | 0.212/0.256 | 0.178/0.247 | ||
| B-factors (Å2) average/Wilson | 61.7/47.2 | 51.0/42.1 | ||
| RMS deviations | ||||
| bond lengths (Å) | 0.01 | 0.007 | ||
| bond angles (°) | 1.24 | 1.01 | ||
| Ramachandran plot | ||||
| % favored | 95.3 | 95.2 | ||
| % allowed | 4.7 | 4.5 | ||
| outliers | 0 | 0.3 | ||
| Model contents | ||||
| Protomers/ASU | 2 | 1 | ||
| Protein residues | 788 | 383 | ||
| Ions | 2 Mn | 2 Mn, 1 sulfate | ||
| Water | 148 | 139 | ||
| PDB ID | 6N0V | 6N0T |
Values in parentheses refer to the highest resolution shell.
R free set consists of 10% of data chosen randomly against which structures were not refined.