6XN8
Crystal Structure of 2-hydroxyacyl CoA lyase (HACL) from Rhodospirillales bacterium URHD0017
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-D |
| Synchrotron site | APS |
| Beamline | 23-ID-D |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-08-15 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0332 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 103.940, 64.431, 182.693 |
| Unit cell angles | 90.00, 90.88, 90.00 |
Refinement procedure
| Resolution | 45.470 - 1.950 |
| R-factor | 0.1872 |
| Rwork | 0.186 |
| R-free | 0.21200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5dx6 |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.627 |
| Data reduction software | DIALS (1.14.5-g19190e3b9-release) |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 52.930 | 52.930 | 2.036 |
| High resolution limit [Å] | 1.950 | 5.839 | 1.950 |
| Rmerge | 0.219 | 0.091 | 0.752 |
| Rmeas | 0.267 | 0.111 | 0.970 |
| Rpim | 0.151 | 0.063 | 0.604 |
| Total number of observations | 195348 | 9640 | 7257 |
| Number of reflections | 67457 | 3373 | 3374 |
| <I/σ(I)> | 3.635 | 6.32 | 1.286 |
| Completeness [%] | 76.4 | 98.45 | 31.25 |
| Redundancy | 2.96 | 2.92 | 2.31 |
| CC(1/2) | 0.958 | 0.985 | 0.453 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 25% (w/v) SOKALAN PA 25 CL, 0.1 M HEPES, pH 7, 0.1 M sodium chloride. ADDITIVE: 0.002 M thiamine diphosphate, 0.02 M CoA-SH, 0.002 M magnesium chloride, 0.002 M ADP |
