Table 1. Data-collection, processing and refinement statistics for crystal of SeMet derivative of NlpC/P60_2.
| Experimentalconditions | |
| X-ray source | ESRF ID23-1 |
| Wavelength (Å) | 0.9796 |
| Temperature (K) | 100 |
| Detector | CCD ADSC |
| Crystal parameters | |
| Space group | P21 |
| Unit cell parameters (Å and °): | |
| a | 65.81 |
| b | 60.61 |
| c | 66.13 |
| β | 107.66 |
| Resolution (Å) | 32.4–1.38 (1.40–1.38) |
| Data processing | |
| No. of reflections | 715274 |
| No. of unique reflections # | 182049 |
| Completeness (%) | 95.9 (83.5) |
| Mean I/σ(I) | 37.5 (3.5) |
| Rmerge ## | 0.051 (0.449) |
| Redundancy | 7.3(5.6) |
| Structure refinement | |
| Resolution range (Å) | 32.39–1.38 |
| Rwork | 0.127 (0.1567) |
| Rfree | 0.152 (0.1782) |
| No. of reflections in test set ### | 3825 |
| No. of reflections used in refinement ### | 178224 |
| Average B factor (Å2) | |
| Overall | 18.3 |
| Atoms in protein | 14.4 |
| Atoms of ligands | 39.1 |
| Atoms of solvent | 20.9 |
| R.M.S. deviation, bond lengths (Å) | 0.009 |
| R.M.S. deviation, bond angles (°) | 1.203 |
| Ramachandran statistics | |
| Permitted (%) | 2.9 |
| Favored (%) | 97.1 |
Values for the highest resolution shell are given in parentheses.
#
R mearged = Σhkl Σi|Ii(hkl) – <I(hkl)>|/Σhkl ΣiIi(hkl), where Σhkl denotes the sum over all reflections and Σi the sum over all equivalent and symmetry related reflections [44].
##
Friedel pairs of reflections were not merged to preserve the anomalous signal.
###
For the participation in the test set both reflections comprising a Friedel pair were selected.