8RKQ
Structure of human DELTA-1-PYRROLINE-5-CARBOXYLATE DEHYDROGENASE (ALDH4A1) complexed with the molecular tweezer CLR01
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-02-06 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97794 |
Spacegroup name | P 65 |
Unit cell lengths | 148.752, 148.752, 189.957 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 48.690 - 2.600 |
R-factor | 0.232 |
Rwork | 0.231 |
R-free | 0.27740 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.002 |
RMSD bond angle | 1.232 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.690 | 48.690 | 2.670 |
High resolution limit [Å] | 2.600 | 11.620 | 2.600 |
Rmerge | 0.131 | 0.048 | 2.249 |
Rmeas | 0.139 | 0.051 | 2.397 |
Total number of observations | 654686 | ||
Number of reflections | 72820 | 836 | 5272 |
<I/σ(I)> | 9.25 | 24.09 | 0.97 |
Completeness [%] | 99.5 | 98.5 | 97.8 |
Redundancy | 8.99 | 8.977 | 8.321 |
CC(1/2) | 0.998 | 0.998 | 0.603 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 293 | 0.2M ammonium citrate, 20% PEG 3350 |