5QR2
PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z1348371854
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 | 2019-04-09 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91587 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 125.522, 108.137, 75.521 |
Unit cell angles | 90.00, 109.11, 90.00 |
Refinement procedure
Resolution | 79.910 - 1.660 |
R-factor | 0.2065 |
Rwork | 0.205 |
R-free | 0.23210 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6hrh |
RMSD bond length | 0.008 |
RMSD bond angle | 1.543 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 79.910 | 79.910 | 1.846 |
High resolution limit [Å] | 1.662 | 5.290 | 1.662 |
Rmeas | 0.093 | 0.036 | 0.856 |
Rpim | 0.050 | 0.019 | 0.459 |
Total number of observations | 242960 | 11981 | 12026 |
Number of reflections | 70623 | ||
<I/σ(I)> | 9.6 | 28.8 | 1.5 |
Completeness [%] | 91.1 | 99.3 | 73.7 |
Redundancy | 3.4 | 3.4 | 3.4 |
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 |