Table 1.
Data collection and refinement statistics
| Data Set | GluR5 UBP315 |
GluR5 UBP318 |
GluR5 LY466195 |
|---|---|---|---|
| DATA COLLECTION | |||
| Space group | C2221 | C2221 | H3 |
| Unit cell dimensions (Å) | |||
| a | 97.82 | 98.12 | 89.24 |
| b | 97.82 | 98.18 | 89.24 |
| c | 129.04 | 128.60 | 330.37 |
| α, β, γ (degrees) | 90, 90, 90 | 90, 90, 90 | 90, 90, 120 |
| Number per au a | 2 | 2 | 4 |
| Wavelength (Å) | 1.5418 | 0.91915 | 1.0000 |
| Resolution (Å) b | 40.00 – 1.80 (1.86) | 40 – 1.80 (1.86) | 40 – 1.58 (1.64) |
| Unique observations | 57347 | 58102 | 134309 |
| Mean redundancy c | 3.5 (3.4) | 7.4 (7.2) | 3.5 (3.4) |
| Completeness (%) c | 99.9 (99.8) | 93.7 (96.2) | 100 (100) |
| Rmerge (%) d | 0.040 (0.273) | 0.048 (0.338) | 0.059 (0.445) |
| I/σ(I) c | 27.9 (4.73) | 31.1 (5.22) | 18.9 (3.06) |
| Mosaicity | 0.292 | 0.179 | 0.609 |
| REFINEMENT | |||
| Resolution (Å) | 22 – 1.80 | 32 – 1.80 | 37.6 – 1.58 |
| Protein atoms (alt conf) | 4014 (154) | 4014 (171) | 8644 (623) |
| Ligand atoms | 52 | 48 | 118 |
| Chloride/ammonium ions | 2/0 | 2/0 | 0/2 |
| Water atoms | 366 | 413 | 1150 |
| PEG atoms | 32 | 32 | 0 |
| Glycerol atoms | 0 | 0 | 12 |
| Rwork/Rfree (%) e | 19.8/22.0 | 19.1/21.9 | 15.8/20.0 |
| rms deviations | |||
| Bond lengths (Å) | 0.008 | 0.008 | 0.015 |
| Bond angles (degrees) | 1.33 | 1.18 | 1.603 |
| Bonds B values MC/SC | 0.523/1.294 | 0.554/1.380 | 1.105/2.755 |
| Angles B values MC/SC | 0.867/1.900 | 0.904/1.963 | 1.635/4.164 |
| Mean B-Values (Å2) f | |||
| Protein overall | 33.93 | 28.54 | 14.76 |
| Main-chain | 33.51 | 28.05 | 11.18 |
| Side-chain | 34.34 | 29.04 | 13.89 |
| Ligand | 38.71 | 35.64 | 15.11 |
| PEG | 24.89 | 19.12 | - |
| Glycerol | - | - | 26.71 |
| Ions | 24.65 | 21.52 | 21.57 |
| Water | 40.95 | 36.21 | 31.35 |
| Ramachandran statistics g | 90.3/9.7/0/0 | 93.7/6.3/0/0 | 91.9/8.1/0/0 |
a
Asymmetric unit.
b
Values in parentheses indicate the low-resolution limit for the last shell of data.
c
Values in parentheses indicate statistics for the last shell of data
d
Rmerge = (Σ |Ii − <Ii>|)/Σi|Ii|, where <Ii> is the mean Ii over symmetry-equivalent reflections
e
Rwork = Σ||Fo| − |Fc||/Σ|Fo| where Fo and Fc denote observed and calculated structure factors, respectively; 5% of the reflections were excluded from refinement for calculation of the Rfree value. Values are isotropic B=values after subtraction of the TLS component in Refmac.
g
Percentage of residues in the most favored/allowed/generous/disallowed regions.