5QQT
PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z2856434834
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 | 125.990, 108.633, 75.808 |
Unit cell angles | 90.00, 109.38, 90.00 |
Refinement procedure
Resolution | 80.190 - 1.670 |
R-factor | 0.2132 |
Rwork | 0.212 |
R-free | 0.24190 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6hrh |
RMSD bond length | 0.008 |
RMSD bond angle | 1.535 |
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] | 71.513 | 71.513 | 1.895 |
High resolution limit [Å] | 1.674 | 5.362 | 1.674 |
Rmeas | 0.141 | 0.074 | 0.909 |
Rpim | 0.075 | 0.040 | 0.493 |
Total number of observations | 235632 | 11661 | 10872 |
Number of reflections | 68893 | ||
<I/σ(I)> | 6.8 | 17 | 1.6 |
Completeness [%] | 93.9 | 99.7 | 68 |
Redundancy | 3.4 | 3.4 | 3.2 |
CC(1/2) | 0.994 | 0.992 | 0.590 |
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 |