Table 1. Data collection, phasing and refinement statistics.
| Crystal | Tp0956, Seapeak | Tp0956, native | Tp0957, native |
|---|---|---|---|
| Space group | C2 | I23 | P21 |
| Energy (eV) | 12,687.7 | 12,682.7 | 12,675.0 |
| Resolution range (Å) | 34.1 - 2.30 (2.34 - 2.30) |
40.2 - 2.30 (2.34 - 2.30) |
37.8-1.40 (1.42-1.40) |
| Unique reflections | 86,064 (3,818)b | 153,999 (769) | 125,807(6,229) |
| Multiplicity | 3.0 (2.3) | 19.2 (14.3) | 4.1 (3.6) |
| Data completeness (%) | 91.8 (81.9) | 99.9 (99.7) | 99.8 (99.7) |
| Rmerge (%)b | 6.3 (46.4) | 7.7 (89.9) | 3.7 (56.6) |
| I/σ(I) | 25.1 (2.10) | 42.7 (2.89) | 33.7 (2.03) |
| Wilson B-value (Å2) | 44.6 | 52.4 | 18.0 |
| Anomalous scatterers | selenium, 24 out of 24 possible sites |
None | None |
| Figure of merit (90.5 - 2.30 Å) | 0.13 | N/A | N/A |
| Figure of merit post-DM (90.5 - 2.3 Å) |
0.69 | N/A | N/A |
| Crystal | Tp0956, native | Tp0957, native | |
| Resolution range (Å) | 29.9 - 2.30 (2.48 - 2.30) |
37.8-1.40 (1.41-1.40) |
|
| No. of reflections Rwork/Rfree | 15,250/758 (2,868/146) |
125,752/6,322 (3,800/198) |
|
| Data completeness (%) | 99.5 (100.0) | 99.7 (97.0) | |
| Atoms (non-H protein/solvent/ions) |
2,153/61/20 | 5,634/431/0 | |
| Rwork (%) | 19.7 (29.9) | 17.8 (30.0) | |
| Rfree (%) | 24.2 (41.1) | 20.1 (36.2) | |
| R.m.s.d. bond length (Å) | 0.008 | 0.009 | |
| R.m.s.d. bond angle (°) | 1.0 | 1.2 | |
| Mean B-value (Å2) (protein/solvent/ions) |
49.2/48.9/108.0 | 21.9/29.1/38.5 | |
| Ramachandran plot (%) (favored/additional/disallowed)d |
98.9/1.1/0.0 | 99.0/1.0/0.0 | |
| Maximum likelihood coordinate error |
0.31 | 0.36 | |
| Missing residues | A: 1-30 | A: 7-8, 65-66, 326-328 B: 7-8, 325- 328 |
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 MolProbity71.