7JWW
Crystal structure of human ALDH1A1 bound to compound (R)-28
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 | 2018-03-20 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.98 |
Spacegroup name | P 4 2 2 |
Unit cell lengths | 108.944, 108.944, 83.092 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.010 - 1.600 |
R-factor | 0.2366 |
Rwork | 0.235 |
R-free | 0.27260 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6dum |
RMSD bond length | 0.011 |
RMSD bond angle | 1.323 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.010 | 50.000 | 1.630 |
High resolution limit [Å] | 1.600 | 4.340 | 1.600 |
Rmerge | 0.089 | 0.038 | 0.765 |
Rmeas | 0.094 | 0.041 | 0.813 |
Rpim | 0.030 | 0.014 | 0.272 |
Number of reflections | 66324 | 3571 | 3276 |
<I/σ(I)> | 9.8 | ||
Completeness [%] | 99.9 | 98.8 | 100 |
Redundancy | 9.6 | 8.8 | 8.6 |
CC(1/2) | 0.999 | 0.748 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.4 | 293 | 100 mM sodium BisTris, pH 6.4, 9% PEG3350, 200 mM NaCl, and 5-10 mM YbCl3, 250 uM 5-(4-(2-hydroxyethyl)phenyl)-1-methyl-6-((1-phenylethyl)thio)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, 1% v/v DMSO |