Table 1.
Crystallographic Data for VARP ANKRD1:Rab32(Q85L) Crystals
| Parameter | Native | Xenon |
|---|---|---|
| Space group | P3221 | P3221 |
| Number of complexes in ASU | 3 | 3 |
| Unit cell (Å) | a = b = 144.4, c = 135.7 | a = b = 144.9, c = 137.0 |
| Wavelength (Å) | 0.9763 | 1.7 |
| Resolution range (Å) | 72.22–2.80 (2.91–2.80) | 72.45–3.30 (3.53–3.30) |
| Beamline | I03 | I03 |
| Number of crystals | 3 | 1 |
| Rmerge | 0.237 (2.215) | 0.318 (2.091) |
| Rmerge in top intensity bin | 0.070 | 0.057 |
| Rmeas | 0.256 (2.460) | 0.328 (2.153) |
| Rpim | 0.093 (1.042) | 0.077 (0.508) |
| Number of total reflections | 295,603 (21,370) | 437,743 (78,174) |
| Number of unique reflections | 40,077 (4,267) | 25,238 (4,491) |
| Mean ([I]/SD[I]) | 8.8 (0.9) | 9.8 (2.3) |
| Half-data set correlation coefficient CC1/2 | 0.989 (0.229) | 0.996 (0.663) |
| Completeness (%) | 98.8 (94.1) | 99.4 (98.9) |
| Anomalous completeness (%) | 99.6 (99.1) | |
| Multiplicity | 7.4 (5.0) | 17.3 (17.4) |
| Anomalous multiplicity | 9.0 (8.9) | |
| Δanom Correlation between half-sets | 0.146 (inner 0.763) | |
| Wilson plot B (Å2)a | 54.1 | 79.3 |
| Refinement | ||
| Number of atoms | ||
| Protein | 8,040 | |
| Ligand | 99 | |
| Xe | 9 | |
| H2O | 145 | |
| R-factor | 0.19 | |
| Rfree | 0.24 | |
| Number of reflections (number Rfree) | 38,004 (2,011) | |
| <B > (Å2) | 74.2 | |
| rms bond length deviation (Å) | 0.011 | |
| rmsd angle deviation (°) | 1.589 | |
| Ramachandran favored (%) | 92.8 | |
| Ramachandran outliers (%) | 1.6 | |
Rmerge = Σ(Ihl − < Ih >)/Σ < Ih >.
Rmeas = Σ√(nh/nh − 1)(Ihl − < Ih >)/Σ < Ih >.
Rpim = Σ√(1/nh − 1)(Ihl − < Ih >)/Σ < Ih >.
ASU, asymmetric units.
a
“Inner” resolution range, 72.45–9.33 Å.