8ADQ
Crystal structure of holo-SwHPA-Mg (hydroxy ketone aldolase) from Sphingomonas wittichii RW1 in complex with hydroxypyruvate and D-Glyceraldehyde
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1) |
| Synchrotron site | PETRA III, EMBL c/o DESY |
| Beamline | P13 (MX1) |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-06-26 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.976200 |
| Spacegroup name | P 42 3 2 |
| Unit cell lengths | 115.793, 115.793, 115.793 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.900 - 1.600 |
| R-factor | 0.1695 |
| Rwork | 0.168 |
| R-free | 0.20070 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6r62 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.164 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (1.19.2_4158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.900 | 1.660 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 2.980 | |
| Rmeas | 0.072 | 3.020 |
| Rpim | 0.012 | 0.480 |
| Number of reflections | 35573 | 3490 |
| <I/σ(I)> | 30.94 | 1.26 |
| Completeness [%] | 100.0 | 99.91 |
| Redundancy | 38.5 | 39.9 |
| CC(1/2) | 1.000 | 0.650 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 277.15 | 0.44 M-0.65 M sodium citrate 0.1 M HEPES at pH 7.0. |
