5QQW
PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z136583524
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 | 126.242, 108.734, 75.953 |
Unit cell angles | 90.00, 109.10, 90.00 |
Refinement procedure
Resolution | 55.760 - 1.560 |
R-factor | 0.2093 |
Rwork | 0.208 |
R-free | 0.23440 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6hrh |
RMSD bond length | 0.009 |
RMSD bond angle | 1.595 |
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] | 55.698 | 55.698 | 1.734 |
High resolution limit [Å] | 1.561 | 4.805 | 1.561 |
Rmeas | 0.073 | 0.028 | 0.816 |
Rpim | 0.039 | 0.015 | 0.455 |
Total number of observations | 325148 | 16297 | 14209 |
Number of reflections | 95508 | ||
<I/σ(I)> | 11.2 | 35.3 | 1.6 |
Completeness [%] | 95.1 | 99.3 | 69.2 |
Redundancy | 3.4 | 3.4 | 3 |
CC(1/2) | 0.999 | 0.999 | 0.617 |
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 |