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 |