Table 2. Crystallization conditions and X-ray data-collection, processing and refinement statistics for crystal form IV of RSL–sclx8 and MK-RSL–sclx8 .
| Structure | RSL–sclx8 | MK-RSL–sclx8 |
|---|---|---|
| Sequence | SSVQTAATSWGTVPSIRVYTANNGKITERCWDGKGWYTGAFNEPGDNVSVTSWLVGSAIHIRVYASTGTTTTEWCWDGNGWTKGAYTATN | MKSVQTAATSWGTVPSIRVYTANNGKITERCWDGKGWYTGAFNEPGDNVSVTSWLVGSAIHIRVYASTGTTTTEWCWDGNGWTKGAYTATN |
| Crystallization | ||
| [Sodium citrate] (M) | 1.2 | 1.6 |
| pH | 6.0 | Unknown |
| Data collection | ||
| Light source | PROXIMA-2A, SOLEIL | PROXIMA-2A, SOLEIL |
| Wavelength (Å) | 0.98011 | 0.98011 |
| Temperature (K) | 100.0 | 100.0 |
| Space group | H32 | H32 |
| a, b, c (Å) | 76.114, 76.114, 113.659 | 75.933, 75.933, 113.851 |
| α, β, γ (°) | 90.0, 90.0, 120.0 | 90.0, 90.0, 120.0 |
| Resolution (Å) | 57.02–1.18 (1.20–1.18) | 56.94–1.18 (1.20–1.18) |
| No. of reflections | 722097 (17558) | 633389 (15353) |
| No. of unique reflections | 41706 (1963) | 41673 (2023) |
| Multiplicity | 17.3 (8.9) | 15.2 (7.6) |
| 〈I/σ(I)〉 | 19.0 (1.8) | 20.4 (1.8) |
| Completeness (%) | 99.8 (96.3) | 100.0 (99.8) |
| R meas (%) | 6.7 (138.3) | 5.8 (131.4) |
| R p.i.m. (%) | 1.6 (44.8) | 1.5 (46.4) |
| CC1/2 | 1.000 (0.622) | 1.000 (0.697) |
| Solvent content (%) | 51 | 51 |
| Refinement | ||
| R work | 0.165 | 0.163 |
| R free | 0.178 | 0.175 |
| R.m.s.d., bond lengths (Å) | 0.005 | 0.005 |
| R.m.s.d., angles (°) | 0.852 | 0.769 |
| No. of molecules in asymmetric unit | ||
| Protein chains | 1 | 1 |
| sclx8 | 2 | 2 |
| Waters | 103 | 93 |
| Average B factor (Å2) | 18.93 | 20.09 |
| Clashscore | 3.59 | 2.96 |
| Ramachandran analysis, residues in | ||
| Favoured regions (%) | 98.86 | 98.88 |
| Allowed regions (%) | 1.14 | 1.12 |
| PDB code | 8c9z | 8c9y |