8USL
Crystal Structure of Kemp Eliminase HG185 with bound transition state analogue, 280 K
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.3.1 |
| Synchrotron site | ALS |
| Beamline | 8.3.1 |
| Temperature [K] | 280 |
| Detector technology | PIXEL |
| Collection date | 2021-12-02 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.1 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 51.106, 77.492, 93.846 |
| Unit cell angles | 90.00, 105.51, 90.00 |
Refinement procedure
| Resolution | 90.430 - 1.550 |
| R-factor | 0.1621 |
| Rwork | 0.161 |
| R-free | 0.18310 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.848 |
| Data reduction software | xia2 (0.5.492) |
| Data scaling software | Aimless (Xia2 0.5.492) |
| Phasing software | PHASER (v1.13.2998) |
| Refinement software | PHENIX (v1.13.2998) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 90.430 | 1.580 |
| High resolution limit [Å] | 1.550 | 1.550 |
| Rmerge | 0.101 | 0.730 |
| Rmeas | 0.120 | |
| Rpim | 0.065 | 0.470 |
| Number of reflections | 101929 | 5042 |
| <I/σ(I)> | 11.1 | 1.5 |
| Completeness [%] | 99.7 | 99.4 |
| Redundancy | 3.3 | 3.3 |
| CC(1/2) | 0.994 | 0.531 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 293 | 12.8 mg/mL protein, 100 mM sodium acetate, pH 4.6, 1.6 M ammonium sulfate |
