5QT3
Ground state model of human erythroid-specific 5'-aminolevulinate synthase, ALAS2 - SGC Diamond Xchem fragment screening
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-02-15 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.91587 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 125.160, 108.000, 75.620 |
| Unit cell angles | 90.00, 109.21, 90.00 |
Refinement procedure
| Resolution | 71.510 - 1.950 |
| R-factor | 0.1983 |
| Rwork | 0.197 |
| R-free | 0.22770 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6hrh |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.538 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.3) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 71.410 | 71.410 | 2.000 |
| High resolution limit [Å] | 1.950 | 8.720 | 1.950 |
| Rmerge | 0.074 | 0.023 | 1.072 |
| Rmeas | 0.088 | 0.027 | 1.263 |
| Rpim | 0.047 | 0.014 | 0.663 |
| Total number of observations | 233271 | 2789 | 17587 |
| Number of reflections | 67837 | ||
| <I/σ(I)> | 9.3 | 35.9 | 1.2 |
| Completeness [%] | 98.3 | 96.9 | 97.7 |
| Redundancy | 3.4 | 3.5 | 3.5 |
| CC(1/2) | 0.998 | 0.999 | 0.621 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 298 | 0.1 M HEPES pH 7.5, 0.2 M magnesium chloride, 20% PEG3350 |
