Table 5.
Crystal data, data collection, and refinement statistics of GluA2-ABD structures.
| Crystal Data | ||
|---|---|---|
| Ligand | Compound 6b | Compound 7a |
| Space group | P21212 | P21212 |
| Unit cell dimensions (Å) | 98.33, 121.74, 47.13 | 98.34, 122.25, 47.35 |
| Molecules in a.u.a | 2 | 2 |
| Data collection and processing | ||
| Resolution (Å) | 45.59-1.40 (1.48-1.40)b | 44.15-1.55 (1.63-1.5 |
| Unique reflections | 112,206 (16,195) | 83,759 (12,103) |
| Average multiplicity | 6.8 (6.7) | 6.8 (6.7) |
| Completeness (%) | 100 (99.9) | 100 (100) |
| Wilson B-factor (Å2) | 12.3 | 13.3 |
| Rmerge (%)c | 5.3 (45.8) | 8.7 (36.8) |
| I/σI | 8.3 (1.6) | 4.7 (1.6) |
| CC1/2 | 0.999 (0.935) | 0.997 (0.922) |
| Refinement | ||
| Numbers of: | ||
| Amino-acid residues (chain A/B) | 264 / 263 | 264 / 263 |
| Compound 6b/7a | 2 | 2 |
| Sulfate/glycerol/chloride/lithium/citrate/PEGd/PGEe/water | 10 / 4 / 3 / 3 / 1 / 1 / 2 / 703 | 4 / 12 / 3 / 2 / - / - / - / 751 |
| Rworkf(%) / Rfreeg (%) | 14.4 / 16.3 | 14.8 / 17.5 |
| Average B-values (Å2) for: | ||
| Amino-acid residues (chain A/B) | 21.6 / 20.9 | 24.1 / 21.9 |
| Compound 6b/7a | 15.0 | 15.1 |
| Sulfate/glycerol/chloride/lithium/citrate/PEG/PGE/water | 38.8 / 49.2 / 53.4 / 9.1 / 17.2 / 46.3 / 49.7 / 29.1 | 46.9 / 64.3 / 50.8 / 12.7 / - / - / - / 30.6 |
| RMS deviation bonds length (Å)/angles (deg) | 0.010 / 1.1 | 0.009 / 1.0 |
| Ramachandran outliers/ favored (%) h | 0 / 99.5 | 0 / 99.2 |
| Rotamer ouliers (%)/ Cβ outliers (%)/ Clash Score | 0.6 / 0 / 1.58 | 0.65 / 0 / 2.04 |
a
a.u.: Asymmetric unit of the crystal.
b
Values in parentheses correspond to the outermost resolution shell.
c
Rmerge = ΣhklΣi∣Ii,hkl-Ihkl ∣/ ΣhklΣi∣Ihkl∣, Ii,hkl is the intensity of an individual measurement of the reflection with Miller indices hkl, Ihkl is the intensity from multiple observations.
d
di(hydroxyethyl)ether.
e
triethylene glycol.
f
Rwork = Σhkl( ∥ Fo,hkl∣ - ∣Fc,hkl ∥ )/∣Fo,hkl∣, where ∣Fo,hkl∣ and ∣Fr,hkl∣ are the observed and calculated structure factor amplitudes, respectively.
g
Rfree is equivalent to Rwork, but calculated with 5 % of the reflections omitted from the refinement process.
h
The Ramachandran plot was calculated according to MolProbity.45