6I9Y
The 2.14 A X-ray crystal structure of Sporosarcina pasteurii urease in complex with Au(I) ions
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID30B |
Synchrotron site | ESRF |
Beamline | ID30B |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-06-21 |
Detector | DECTRIS EIGER X 4M |
Wavelength(s) | 0.9677 |
Spacegroup name | P 63 2 2 |
Unit cell lengths | 132.291, 132.291, 190.435 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 45.800 - 2.140 |
R-factor | 0.17262 |
Rwork | 0.171 |
R-free | 0.20801 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5g4h |
RMSD bond length | 0.006 |
RMSD bond angle | 1.091 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.800 | 2.200 |
High resolution limit [Å] | 2.140 | 2.140 |
Rmerge | 0.139 | 1.509 |
Rmeas | 0.157 | 1.710 |
Rpim | 0.070 | 0.785 |
Number of reflections | 54809 | 4421 |
<I/σ(I)> | 11.2 | 1.5 |
Completeness [%] | 100.0 | 100 |
Redundancy | 8.9 | 8.8 |
CC(1/2) | 0.997 | 0.627 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.3 | 293 | The protein-ligand complex in 50 mM HEPES buffer, pH 7.50 (also containing 5% (v/v) DMSO), was diluted with an equal volume of 1.5 M ammonium sulfate containing the same concentration of ligand and DMSO. |