4KFQ
Crystal structure of the NMDA receptor GluN1 ligand binding domain in complex with 1-thioxo-1,2-dihydro-[1,2,4]triazolo[4,3-a]quinoxalin-4(5H)-one
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-12-18 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.91841 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 43.950, 78.590, 109.630 |
Unit cell angles | 90.00, 94.21, 90.00 |
Refinement procedure
Resolution | 39.690 - 2.200 |
R-factor | 0.1768 |
Rwork | 0.174 |
R-free | 0.23150 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1pbq |
RMSD bond length | 0.007 |
RMSD bond angle | 1.020 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | PHENIX ((phenix.refine: 1.7.2_869)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 39.690 | 2.320 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.090 | 0.392 |
Number of reflections | 37846 | |
<I/σ(I)> | 7.1 | 1.9 |
Completeness [%] | 99.9 | 100 |
Redundancy | 3.2 | 3.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 279 | 1-thioxo-1,2-dihydro-[1,2,4]triazolo[4,3-a]quinoxalin-4(5H)-one was added as solid compound and the solution was gently shaken overnight. 0.3 M ammonium sulfate, 0.1 M HEPES, and 30 % PEG 4000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 279K |