5QQR
PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z1171217421
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 | 125.260, 108.655, 75.747 |
| Unit cell angles | 90.00, 109.31, 90.00 |
Refinement procedure
| Resolution | 71.590 - 1.460 |
| R-factor | 0.213 |
| Rwork | 0.212 |
| R-free | 0.23170 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6hrh |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.684 |
| 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] | 71.490 | 71.490 | 1.540 |
| High resolution limit [Å] | 1.460 | 4.610 | 1.460 |
| Rmerge | 0.041 | 0.022 | 1.212 |
| Rmeas | 0.050 | 0.026 | 1.561 |
| Rpim | 0.027 | 0.014 | 0.972 |
| Total number of observations | 491746 | 17955 | 49708 |
| Number of reflections | 164159 | ||
| <I/σ(I)> | 10.5 | 37.1 | 0.7 |
| Completeness [%] | 99.1 | 99.4 | 97.8 |
| Redundancy | 3 | 3.4 | 2.1 |
| CC(1/2) | 0.999 | 0.999 | 0.447 |
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 |
