7JWU
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 | 109.032, 109.032, 82.888 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 109.030 - 1.900 |
R-factor | 0.2074 |
Rwork | 0.204 |
R-free | 0.26250 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6dum |
RMSD bond length | 0.009 |
RMSD bond angle | 1.368 |
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] | 109.030 | 50.000 | 1.930 |
High resolution limit [Å] | 1.900 | 5.160 | 1.900 |
Rmerge | 0.106 | 0.051 | 0.776 |
Rmeas | 0.112 | 0.055 | 0.821 |
Rpim | 0.036 | 0.018 | 0.267 |
Number of reflections | 39319 | 2114 | 1915 |
<I/σ(I)> | 7.7 | ||
Completeness [%] | 98.4 | 96 | 97.5 |
Redundancy | 9.5 | 8.6 | 9 |
CC(1/2) | 0.998 | 0.952 |
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 1-methyl-5-phenyl-6-((1-(pyridin-2-yl)ethyl)thio)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one and 1% v/v DMSO |