5QT3
Ground state model of human erythroid-specific 5'-aminolevulinate synthase, ALAS2 - SGC Diamond Xchem fragment screening
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I02 |
Synchrotron site | Diamond |
Beamline | I02 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-02-15 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 0.91587 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 125.160, 108.000, 75.620 |
Unit cell angles | 90.00, 109.21, 90.00 |
Refinement procedure
Resolution | 71.510 - 1.950 |
R-factor | 0.1983 |
Rwork | 0.197 |
R-free | 0.22770 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6hrh |
RMSD bond length | 0.009 |
RMSD bond angle | 1.538 |
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] | 71.410 | 71.410 | 2.000 |
High resolution limit [Å] | 1.950 | 8.720 | 1.950 |
Rmerge | 0.074 | 0.023 | 1.072 |
Rmeas | 0.088 | 0.027 | 1.263 |
Rpim | 0.047 | 0.014 | 0.663 |
Total number of observations | 233271 | 2789 | 17587 |
Number of reflections | 67837 | ||
<I/σ(I)> | 9.3 | 35.9 | 1.2 |
Completeness [%] | 98.3 | 96.9 | 97.7 |
Redundancy | 3.4 | 3.5 | 3.5 |
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 |