TABLE 1.
Statistics (data collection and refinement) of native LiP* crystal structure (PDB entry 3Q3U)
| Data collection | |
| Space group | P 21 21 21 |
| Unit cell dimensions | |
| a, b, c (Å) | 43.90, 72.93, 95.23 |
| Resolution (last shell) (Å) | 43.90-1.85 (1.95-1.85) |
| Observations (unique) | 128,680 (26055) |
| Rmeasa (last shell) | 0.084 (0.256) |
| Completeness (last shell) (%) | 96.6 (77.2) |
| Multiplicity (last shell) | 4.9 (3.2) |
| 〈I/σ(I)〉b (last shell) | 7.1 (2.4) |
| Refinement | |
| Non H-atoms (solvent mol.) | 2889 (343) |
| Heteroatoms | |
| Heme | 1 |
| MPD | 1 |
| Calcium | 2 |
| Sodium | 1 |
| Chlorine | 1 |
| Rworkc (Rfreed) (%) | 0.149 (0.195) |
| r.m.s.d. bond lengthe (Å)/angles (°) | 0.025/1.839 |
| B-factor (Å) | |
| Main/side chain | 10.3/11.5 |
| Solvent | 19.5 |
| Ramachandran regions (%) | |
| Favored/outliers | 99.4/0.6 |
a Rmeas = {〈hkl 〈N/(N − 1)〉1/2 〈i |Ii(hkl) − <I(hkl)>|}/〈hkl 〈i Ii(hkl), where Ii(hkl) are the observed intensities, <I(hkl)> are the average intensities, and N is the multiplicity of reflection hkl.
b 〈I/σ(I)〉 is the relation between the intensity of the diffraction and the background.
c Rfactor = 〈hkl {〈Fobs(hkl)〉 − 〈Fcalc(hkl)〉}/〈hkl 〈Fobs(hkl)〉, where Fobs(hkl) and Fcalc(hkl) are the structure factors observed and calculated respectively.
d Rfree corresponds to Rfactor calculated using 5% of the total reflections selected randomly and excluded during refinement.
e r.m.s.d. is the root mean square deviation.