8USJ
Crystal Structure of Kemp Eliminase HG198 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 |
Unit cell lengths | 46.651, 51.028, 86.296 |
Unit cell angles | 83.58, 81.12, 87.01 |
Refinement procedure
Resolution | 50.680 - 1.600 |
R-factor | 0.1558 |
Rwork | 0.154 |
R-free | 0.19000 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.004 |
RMSD bond angle | 0.724 |
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] | 50.680 | 1.630 |
High resolution limit [Å] | 1.600 | 1.600 |
Rmerge | 0.123 | 0.547 |
Rpim | 0.123 | 0.547 |
Number of reflections | 97130 | 4660 |
<I/σ(I)> | 7.7 | 1.7 |
Completeness [%] | 94.3 | |
Redundancy | 1.8 | |
CC(1/2) | 0.981 | 0.466 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 293 | 6.0 mg/mL protein, 100 mM sodium acetate, pH 4.6, 1.6 M ammonium sulfate |