TABLE 3.
Data collection and refinement statistics for GluD2-LBD in complex with 7-CKA
| Space Group | P43212 |
|---|---|
| Unit cell (Å) | a = b = 70.2, c = 134.5 |
| No. per a.u.a | 1 |
| Crystal mosaicity (degrees) | 0.78–0.87 |
| Resolution (Å) | 30–2.5 |
| Total observations | 62,324 |
| Unique observations | 12,222 |
| I/σ(I)b | 13.4 (2.8) |
| Completeness (%)b | 99.6 (100) |
| Rmerge (%)b,c | 7.2 (51.9) |
| Rwork (%)d | 19.2 |
| Rfree (%)e | 23.9 |
| No. of GluD2 residues/7-CKA/chloride/glycerol/water | 258/3/1/1/24 |
| Average B-values protein/7-CKA/chloride/glycerol/water (Å2) | 53/40/71/57/44 |
| Root mean square (rms) bond lengths/angles (Å/degree) | 0.003/0.7 |
| Ramachandran favored/outliers (%)f | 98.0/0.4(Asp504) |
a
Number of protein molecules per asymmetric unit (a.u).
b
Values in parentheses are statistics for the highest resolution bin (2.66–2.50 Å).
c
Rmerge (I) = ∑hkl |Ihkl-<Ihkl>| / ∑hklIhkl,, where Ihkl is the measured intensity of the reflections with indices hkl.
d
Rwork = Σhkl(||Fo,hkl| − |Fc,hkl||)/|Fo,hkl|, where |Fo,hkl| and |Fc,hkl| are the observed and calculated structure factor amplitudes.
e
Five percent of the reflections in the data set were set aside for calculation of the Rfree value.
f
The Ramachandran plot was calculated according to MolProbity (Davis et al., 2007) implemented in Phenix.