Table 1. Crystallographic data collection and refinement statistics for WHSC1L1 1054–1285 with PTD2 and SAM.
| PDB code | 6CEN |
| Synchrotron/beamline | APS 22-ID-D |
| Space group | P21 |
| Unit cell (a, b, c, α, β, γ) | 42.87, 62.66, 48.60, 90.0, 107.9, 90.0 |
| Resolution range (Å) (Highest resolution shell) |
100–1.61 (1.65–1.61) |
| Completeness overall (%) | 99.6 (99.7) |
| Reflections, unique | 29799 |
| Multiplicity | 3.72 (3.71) |
| I/σ | 15 (2.5) |
| Rmergeoverall1 | 0.059 (0.629) |
| Rvalue overall (%) 2 | 0.179 |
| Rvalue free (%) | 0.215 |
| Non hydrogen protein atoms | 1794 |
| Non hydrogen ligand atoms (SAM) | 27 |
| Non hydrogen ligand atoms (PTD2) | 42 |
| Metal atoms (Zn) | 3 |
| Solvent molecules | 226 |
| R.m.s. deviations from ideal values | |
| Bond lengths (Å) | 0.010 |
| Bond angles (°) | 1.6 |
| Φ, Ψ angle distribution for residues 3 | |
| In preferred regions (%) | 98.2 |
| In allowed regions (%) | 1.8 |
| Outliers (%) | 0 |
1 Rmerge = Σhkl [(Σi |Ii - ‹I›|)/ Σi Ii]
2 Rvalue = Σhkl ||Fobs|—|Fcalc|| / Σhkl |Fobs|
Rfree is the cross-validation R factor computed for the test set of 5% of unique reflections
3 Ramachandran statistics as defined by PROCHECK