7ZD1
Crystal structure of Pseudomonas aeruginosa S-adenosyl-L-homocysteine hydrolase inhibited by Hg2+ 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 | 2021-09-08 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9763 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 177.418, 134.199, 108.729 |
Unit cell angles | 90.00, 105.95, 90.00 |
Refinement procedure
Resolution | 105.470 - 1.560 |
R-factor | 0.1236 |
Rwork | 0.123 |
R-free | 0.17870 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6f3m |
RMSD bond length | 0.015 |
RMSD bond angle | 1.830 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 105.474 | 105.474 | 1.660 |
High resolution limit [Å] | 1.560 | 4.680 | 1.560 |
Rmerge | 0.063 | 0.034 | 1.146 |
Rmeas | 0.074 | 0.040 | 1.375 |
Total number of observations | 2336708 | ||
Number of reflections | 679848 | 25302 | 109175 |
<I/σ(I)> | 9.57 | 32.92 | 0.84 |
Completeness [%] | 99.1 | 99.2 | 98.3 |
Redundancy | 3.437 | 3.701 | 3.184 |
CC(1/2) | 0.998 | 0.998 | 0.474 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 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 |