4GEB
Kynurenine Aminotransferase II Inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.00 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 85.616, 114.682, 116.523 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 57.340 - 2.150 |
R-factor | 0.1663 |
Rwork | 0.165 |
R-free | 0.19150 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ue8 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.140 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.16) |
Phasing software | PHASER |
Refinement software | BUSTER-TNT (BUSTER 2.9.3) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 116.523 | 116.523 | 2.260 |
High resolution limit [Å] | 2.147 | 6.790 | 2.150 |
Rmerge | 0.047 | 0.498 | |
Total number of observations | 14403 | 19648 | |
Number of reflections | 62519 | ||
<I/σ(I)> | 11.4 | 13 | 1.5 |
Completeness [%] | 98.7 | 99.8 | 91.1 |
Redundancy | 5.8 | 6.5 | 2.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 |