5QQQ
PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z2856434857
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-02-15 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91587 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 125.704, 108.379, 75.796 |
| Unit cell angles | 90.00, 109.10, 90.00 |
Refinement procedure
| Resolution | 60.480 - 1.930 |
| R-factor | 0.2242 |
| Rwork | 0.223 |
| R-free | 0.25410 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6hrh |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.493 |
| 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] | 60.410 | 60.410 | 2.030 |
| High resolution limit [Å] | 1.930 | 6.100 | 1.930 |
| Rmerge | 0.127 | 0.038 | 1.334 |
| Rmeas | 0.151 | 0.045 | 1.579 |
| Rpim | 0.081 | 0.024 | 0.839 |
| Total number of observations | 246525 | 7805 | 36559 |
| Number of reflections | 71949 | ||
| <I/σ(I)> | 6.6 | 22.6 | 1 |
| Completeness [%] | 99.8 | 99.4 | 99.9 |
| Redundancy | 3.4 | 3.3 | 3.5 |
| CC(1/2) | 0.995 | 0.998 | 0.520 |
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 |
