7JWS
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 | 2017-03-25 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.98 |
Spacegroup name | P 4 2 2 |
Unit cell lengths | 109.065, 109.065, 83.126 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 109.070 - 1.600 |
R-factor | 0.2229 |
Rwork | 0.222 |
R-free | 0.24730 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6dum |
RMSD bond length | 0.008 |
RMSD bond angle | 1.285 |
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] | 109.070 | 50.000 | 1.630 |
High resolution limit [Å] | 1.600 | 4.340 | 1.600 |
Rmerge | 0.081 | 0.055 | 0.671 |
Rmeas | 0.086 | 0.058 | 0.731 |
Rpim | 0.027 | 0.019 | 0.285 |
Number of reflections | 66172 | 3546 | 3063 |
<I/σ(I)> | 11.7 | 2.3 | |
Completeness [%] | 99.4 | 97.8 | 93.5 |
Redundancy | 9.3 | 8.9 | 5.9 |
CC(1/2) | 0.998 | 0.850 |
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 (R)-1-methyl-5-phenyl-6-((1-phenylethyl)thio)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one, 1% v/v DMSO |