8FOS
Crystal Structure of Kemp Eliminase HG3-shell with bound transition state analogue
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] | 100 |
Detector technology | PIXEL |
Collection date | 2022-04-29 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 1.115870 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 48.908, 66.569, 72.518 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.040 - 1.560 |
R-factor | 0.1585 |
Rwork | 0.157 |
R-free | 0.18170 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.005 |
RMSD bond angle | 0.729 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 72.520 | 1.590 |
High resolution limit [Å] | 1.560 | 1.560 |
Rmerge | 0.100 | 1.300 |
Rmeas | 0.109 | 1.471 |
Rpim | 0.043 | 0.950 |
Number of reflections | 27999 | 485 |
<I/σ(I)> | 12.9 | 2 |
Completeness [%] | 81.6 | 29.7 |
Redundancy | 6.19 | |
CC(1/2) | 0.997 | 0.363 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293.15 | 1% w/v PEG2000 MME, 0.1 M HEPES, pH 7, 1 M sodium succinate |