5QR0
PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z730649594
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 | 125.674, 108.578, 75.828 |
Unit cell angles | 90.00, 109.17, 90.00 |
Refinement procedure
Resolution | 80.120 - 1.650 |
R-factor | 0.2096 |
Rwork | 0.208 |
R-free | 0.23610 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6hrh |
RMSD bond length | 0.009 |
RMSD bond angle | 1.568 |
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] | 80.118 | 80.118 | 1.807 |
High resolution limit [Å] | 1.662 | 5.041 | 1.662 |
Rmeas | 0.078 | 0.033 | 0.803 |
Rpim | 0.042 | 0.017 | 0.463 |
Total number of observations | 280903 | 14001 | 12000 |
Number of reflections | 82181 | ||
<I/σ(I)> | 10.6 | 32.5 | 1.5 |
Completeness [%] | 92.7 | 99.3 | 71.2 |
Redundancy | 3.4 | 3.4 | 2.9 |
CC(1/2) | 0.998 | 0.999 | 0.628 |
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 |