8AZF
Crystal structure of K449E variant of S-adenosyl-L-homocysteine hydrolase from Pseudomonas aeruginosa in complex with adenosine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2) |
Synchrotron site | PETRA III, EMBL c/o DESY |
Beamline | P14 (MX2) |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-10-20 |
Detector | DECTRIS EIGER2 S 16M |
Wavelength(s) | 0.9763 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 142.881, 85.916, 111.824 |
Unit cell angles | 90.00, 122.08, 90.00 |
Refinement procedure
Resolution | 67.130 - 1.410 |
R-factor | 0.1673 |
Rwork | 0.167 |
R-free | 0.22460 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6f3p |
RMSD bond length | 0.014 |
RMSD bond angle | 1.824 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 67.130 | 67.130 | 1.500 |
High resolution limit [Å] | 1.410 | 4.230 | 1.410 |
Rmerge | 0.086 | 0.045 | 2.121 |
Rmeas | 0.097 | 0.051 | 2.398 |
Total number of observations | 996193 | ||
Number of reflections | 215913 | 8268 | 34299 |
<I/σ(I)> | 9.26 | 30.25 | 0.82 |
Completeness [%] | 98.2 | 98.2 | 96.7 |
Redundancy | 4.614 | 4.597 | 4.611 |
CC(1/2) | 0.998 | 0.997 | 0.302 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 291 | 50 mM KH2PO4, 16% PEG 8000, 20% glycerol |