7ZD0
Crystal structure of Pseudomonas aeruginosa S-adenosyl-L-homocysteine hydrolase inhibited by Cd2+ ions
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 | 2021-07-06 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.7 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 176.970, 134.160, 108.880 |
Unit cell angles | 90.00, 106.06, 90.00 |
Refinement procedure
Resolution | 44.100 - 1.870 |
R-factor | 0.1474 |
Rwork | 0.147 |
R-free | 0.16240 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6f3m |
RMSD bond length | 0.007 |
RMSD bond angle | 0.862 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | REFMAC |
Refinement software | PHENIX (1.19.2) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 44.104 | 44.104 | 1.990 |
High resolution limit [Å] | 1.870 | 5.580 | 1.870 |
Rmerge | 0.054 | 0.031 | 0.645 |
Rmeas | 0.062 | 0.035 | 0.780 |
Total number of observations | 1605614 | ||
Number of reflections | 367249 | 14970 | 42256 |
<I/σ(I)> | 15.07 | 41.36 | 1.5 |
Completeness [%] | 92.5 | 99.6 | 65.7 |
Redundancy | 4.372 | 4.965 | 2.971 |
CC(1/2) | 0.999 | 0.999 | 0.739 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 8.5 | 291 | 0.02 M 1,6-hexanediol, 0.02 M 1-butanol, 0.02 M (RS)-1,2-propanediol, 0.02 M 2-propanol, 0.02 M 1,4-butanediol, 0.02 M 1,3-propanediol, 10% w/v PEG 20 000, 20% v/v PEG MME 550, 0.1 M bicine/Trizma base pH 8.5 |