TABLE 1.
Data collection and refinement statistics
| SUMO-BDP, native | SUMO-BDP, Mn2+ only | |
|---|---|---|
| Data collection | ||
| Space group | P3121 | P3121 |
| Wavelength (Å) | 0.97934 | 1.89029 |
| Resolution range (Å) | 50–2.38 | 37.8–2.55 |
| (2.42–2.38) | (2.59–2.55) | |
| Unique reflections | 22,429 (1,096) | 35,548 (1,572)a |
| Multiplicity | 6.1 (5.3) | 3.5 (2.4) |
| Data completeness (%) | 99.9 (99.7) | 98.3 (86.4) |
| Rmerge (%)b,c | 8.4 (83.6) | 8.7 (57.0) |
| I/σ(I) | 21.5 (2.0) | 20.3 (2.0) |
| Wilson B value (Å2) | 42.0 | 42.0 |
| Refinement | ||
| Resolution range (Å) | 43.9–2.38 | |
| (2.49–2.38) | ||
| No. of reflections Rwork/Rfree | 21,286/1,146 | |
| (2,610/133) | ||
| Data completeness (%) | 99.6 (99.0) | |
| Atoms (non-hydrogen protein/solvent/ions) | 2,040/65/3 | |
| Rwork (%) | 17.7 (26.8) | |
| Rfree (%) | 20.5 (30.6) | |
| r.m.s. deviation bond length (Å) | 0.008 | |
| r.m.s. deviation bond angle (degrees) | 1.1 | |
| Mean B value (Å2) (protein/solvent/ions) | 51.5/47.2/44.8 | |
| Ramachandran plot (%) (favored/additional/disallowed)d | 98.4/1.6/0.0 | |
| Maximum likelihood coordinate error (Å) | 0.61 | |
| Missing residues | 84–89, 248–250, 350–360 | |
a Bijvoet pairs were kept separate for data processing.
b Data for the outermost shell are given in parentheses.
c Rmerge = 100 ΣhΣi|Ih,i − 〈Ih〉|/ΣhΣiIh,i, where the outer sum (h) is over the unique reflections and the inner sum (i) is over the set of independent observations of each unique reflection.
d As defined by the validation suite MolProbity (36).