Crystal data, data collection, and refinement statistics of GluK1-LBD in complex with kainate and BPAM344, BPAM121, or BPAM521
| Complex | BPAM344 | BPAM121 | BPAM521 |
|---|---|---|---|
| Crystal data | |||
| PDB ID | 5MFQ | 5MFW | 5MFV |
| Space group | P41212 | P41212 | P41212 |
| Unit cell: a, b, c (Å) | 71.01, 71.01, 234.85 | 68.64, 68.64, 234.85 | 68.77, 68.77, 232.89 |
| Molecules in a.u.a | 2 | 2 | 2 |
| Data collection | |||
| Wavelength (Å) | 0.97916 | 1.00000 | 0.97879 |
| Resolution (Å) | 29.43–1.90 | 29.43–2.10 | 47.61–2.18 |
| (2.00–1.90)b | (2.21–2.10)b | (2.30–2.18)b | |
| No. of unique reflections | 48,493 (6941) | 33,935 (4833) | 29,453 (3750) |
| Average redundancy | 8.1 (8.2) | 8.2 (7.1) | 5.8 (2.5) |
| Completeness (%) | 100 (100) | 99.9 (99.9) | 97.8 (97.8) |
| Rmergec | 0.072 (0.316) | 0.086 (0.372) | 0.074 (0.152) |
| I/σI | 8.0 (2.2) | 7.0 (2.0) | 7.1 (4.6) |
| Wilson B (Å2) | 17 | 23 | 25 |
| Refinement | |||
| Amino acid residues (A/B) | 253/254 | 249/253 | 250/251 |
| Kainate/modulator/chloride/sulfate/glycerol/ acetate/water | 2/2/1/2/3/ - /582 | 2/2/1/5/2/1/476 | 2/2/1/3/1/1/324 |
| Rworkd/Rfreee (%) | 15.5/19.5 | 16.3/21.9 | 16.7/21.5 |
| Average B values (Å2) for: | |||
| Amino acid residues (A/B) | 22/22 | 17/19 | 30/30 |
| Kainate/modulator/chloride/sulfate/glycerol/ acetate/water | 14/11/26/77/41/32 | 8/17/30/50/25/39/23 | 17/20/32/61/43/39/30 |
| R.M.S. deviation bond lengths (Å)/ angles (°) | 0.006/1.1 | 0.006/1.0 | 0.008/1.0 |
| Ramachandran outliers/favored (%) | 0.0/98.3 | 0.2/99.0 | 0.0/98.4 |
| Rotamer outliers (%)/Cβ outliers (%)/clash scoref | 1.5/0/1.9 | 0.89/0/1.7 | 1.6/0/2.0 |
PDB ID, Protein Data Bank identifier.
↵a a.u. is the asymmetric unit of the crystal.
↵b Values in parentheses correspond to the outermost resolution shell.
↵c Rmerge is calculated as follows: Ii(hkl) is the intensity of an individual measurement of the reflection with Miller indices hkl, and I(hkl) is the intensity from multiple observations. Rmerge = ∑hkl ∑i|Ii(hkl) − I(hkl)| / ∑hkl ∑i |Ii(hkl)|.
↵d Rwork = ∑hkl |Fobs - Fcalc| / ∑hkl |Fobs|, where Fobs and Fcalc are the observed and calculated structure factor amplitudes, respectively, for reflection hkl.
↵e Rfree is equivalent to Rwork, but calculated with 5% of reflections omitted from the refinement process.
↵f MolProbity statistics (Chen et al., 2010).