5I2N
Structure of the human GluN1/GluN2A LBD in complex with N-ethyl-7-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide (compound 29)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.2 |
| Synchrotron site | ALS |
| Beamline | 5.0.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-04-19 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 56.521, 89.859, 120.801 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 72.100 - 2.120 |
| R-factor | 0.1876 |
| Rwork | 0.186 |
| R-free | 0.22320 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2a5t |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.050 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.5) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 90.000 | 2.370 |
| High resolution limit [Å] | 2.120 | 2.120 |
| Rmerge | 0.070 | 0.438 |
| Number of reflections | 35568 | |
| <I/σ(I)> | 15.8 | 3.5 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 5.2 | 5.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 277 | 1:2 v/v protein to mother liquor (0.1 M HEPES, pH 7.0, 10-13% PEG8000, 2 mM calcium acetate) |
