7P7N
X-RAY CRYSTAL STRUCTURE OF SPOROSARCINA PASTEURII UREASE INHIBITED BY THE GOLD(I)-PHOSPHINE COMPOUND Au(PEt3)I DETERMINED AT 1.80 ANGSTROMS
This is a non-PDB format compatible entry.
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 | 2019-11-30 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.9762 |
Spacegroup name | P 63 2 2 |
Unit cell lengths | 131.645, 131.645, 189.200 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 72.907 - 1.800 |
Rwork | 0.155 |
R-free | 0.17630 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5ol4 |
RMSD bond length | 0.013 |
RMSD bond angle | 1.747 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | REFMAC (5.8.0258) |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 114.000 | 1.830 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.142 | 2.300 |
Rmeas | 0.154 | 2.484 |
Rpim | 0.042 | 0.931 |
Number of reflections | 89759 | 4534 |
<I/σ(I)> | 17 | 1.5 |
Completeness [%] | 100.0 | 100 |
Redundancy | 13.2 | 13.5 |
CC(1/2) | 0.999 | 0.694 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | THE PROTEIN-LIGAND (1.2 mM) COMPLEX IN 50 MM HEPES BUFFER, PH 7.50 (ALSO CONTAINING 10% (V/V) DMSO), DILUTED 1:1 WITH A SOLUTION OF 1.2-1.7 M AMMONIUM SULFATE ALSO CONTAINING THE SAME CONCENTRATION OF LIGAND AND DMSO. |