6TRY
Crystal structure of human Aldehyde dehydrogenase 1A3 in complex with MF13 inhibitor compound
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID29 |
Synchrotron site | ESRF |
Beamline | ID29 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-11-21 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9677 |
Spacegroup name | P 21 2 21 |
Unit cell lengths | 81.296, 89.176, 159.236 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.960 - 2.900 |
R-factor | 0.1947 |
Rwork | 0.191 |
R-free | 0.27320 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5fhz |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.22) |
Phasing software | PHASER |
Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 47.960 | 47.957 | 3.240 |
High resolution limit [Å] | 2.900 | 9.170 | 2.900 |
Rmerge | 0.042 | 0.800 | |
Rmeas | 0.132 | 0.049 | 0.900 |
Rpim | 0.061 | 0.023 | 0.404 |
Number of reflections | 48135 | 926 | 3726 |
<I/σ(I)> | 10.6 | 11.1 | 0.9 |
Completeness [%] | 98.8 | 98.7 | 99.2 |
Redundancy | 4.6 | 4.2 | 4.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 293.15 | 0.4 M sodium malonate, pH 7.0 |