7JWT
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 | 109.205, 109.205, 83.219 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 109.210 - 1.800 |
R-factor | 0.2174 |
Rwork | 0.215 |
R-free | 0.25340 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6dum |
RMSD bond length | 0.008 |
RMSD bond angle | 1.291 |
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] | 109.210 | 50.000 | 1.830 |
High resolution limit [Å] | 1.800 | 4.880 | 1.800 |
Rmerge | 0.111 | 0.050 | 0.591 |
Rmeas | 0.121 | 0.055 | 0.639 |
Rpim | 0.046 | 0.021 | 0.240 |
Number of reflections | 46913 | 2473 | 2312 |
<I/σ(I)> | 8.8 | 4 | |
Completeness [%] | 99.5 | 95.7 | 100 |
Redundancy | 6.9 | 6.3 | 6.9 |
CC(1/2) | 0.998 | 0.799 |
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 6-((1-(3-hydroxyphenyl)ethyl)thio)-1-methyl-5-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, 1% v/v DMSO |