8T0N
Structure of Compound 4 bound to human ALDH1A1
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 19-BM |
Synchrotron site | APS |
Beamline | 19-BM |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-08-15 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 0.98 |
Spacegroup name | P 4 2 2 |
Unit cell lengths | 109.267, 109.267, 83.168 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 36.620 - 1.860 |
R-factor | 0.1774 |
Rwork | 0.175 |
R-free | 0.22160 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.012 |
RMSD bond angle | 1.176 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | PHENIX |
Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.890 |
High resolution limit [Å] | 1.860 | 5.050 | 1.860 |
Rmerge | 0.057 | 0.482 | |
Rmeas | 0.094 | 0.062 | 0.531 |
Rpim | 0.035 | 0.024 | 0.219 |
Number of reflections | 42689 | 2302 | 2036 |
<I/σ(I)> | 12.4 | ||
Completeness [%] | 99.5 | 97.1 | 96.7 |
Redundancy | 6.8 | 6.2 | 5.5 |
CC(1/2) | 0.996 | 0.865 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.4 | 298 | 10% PEG 3400, 200 mM NaCl, 100 mM Bis-Tris, 10 mM YbCl3 |