4L1O
Crystal structure of human ALDH3A1 with inhibitor 1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-1H-indole-2,3-dione
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU200 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2011-05-02 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 61.257, 86.396, 170.225 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.950 - 2.300 |
R-factor | 0.17936 |
Rwork | 0.177 |
R-free | 0.22513 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3sza |
RMSD bond length | 0.005 |
RMSD bond angle | 1.089 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | AMoRE |
Refinement software | REFMAC (5.0) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.340 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.146 | 0.146 |
Number of reflections | 37399 | |
<I/σ(I)> | 16.26 | 6.7 |
Completeness [%] | 90.6 | 88.1 |
Redundancy | 3.4 | 2.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 298.15 | 0.2 M Potassium Acetate, 20% PEG 3350, (3 microlitres of 3mg/ml of ALDH3A1+ 3 microlitres of mother liquor), pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298.15K |