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 |