4DLD
Crystal structure of the GluK1 ligand-binding domain (S1S2) in complex with the antagonist (S)-2-amino-3-(2-(2-carboxyethyl)-5-chloro-4-nitrophenyl)propionic acid at 2.0 A resolution
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | MAX II BEAMLINE I911-2 |
Synchrotron site | MAX II |
Beamline | I911-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-03-19 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 1.0380 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 69.320, 69.320, 234.970 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 25.877 - 2.000 |
R-factor | 0.1894 |
Rwork | 0.186 |
R-free | 0.24600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2PBW chain A |
RMSD bond length | 0.007 |
RMSD bond angle | 1.035 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.9) |
Phasing software | PHASER |
Refinement software | PHENIX (1.7.1_743) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 25.877 | 25.877 | 2.110 |
High resolution limit [Å] | 2.000 | 6.320 | 2.000 |
Rmerge | 0.040 | 0.318 | |
Rmeas | 0.043 | 0.340 | |
Rpim | 0.016 | 0.119 | |
Total number of observations | 9868 | 45372 | |
Number of reflections | 39813 | ||
<I/σ(I)> | 6 | 43.1 | 6.3 |
Completeness [%] | 99.9 | 97 | 100 |
Redundancy | 7.9 | 7.1 | 8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 279 | 17 % PEG4000, 0.1M cacodylic acid, 0.3M lithium sulfate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 279K |