7B5A
X-ray crystal structure of Sporosarcina pasteurii urease inhibited by Ag(PEt3)2NO3 determined at 1.97 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 |
Wavelength(s) | 0.9762 |
Spacegroup name | P 63 2 2 |
Unit cell lengths | 131.485, 131.485, 189.523 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 97.798 - 1.970 |
Rwork | 0.167 |
R-free | 0.20920 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6g48 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.756 |
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] | 113.870 | 2.020 |
High resolution limit [Å] | 1.970 | 1.970 |
Rmerge | 0.200 | 3.191 |
Rmeas | 0.234 | 3.473 |
Rpim | 0.064 | 0.982 |
Number of reflections | 68762 | 4556 |
<I/σ(I)> | 12.2 | 1 |
Completeness [%] | 100.0 | 99.9 |
Redundancy | 13.2 | 12.4 |
CC(1/2) | 0.998 | 0.593 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | THE PROTEIN-LIGAND (300 microM) COMPLEX IN 50 mM HEPES BUFFER, PH 7.50 (ALSO CONTAINING 1% (V/V) DMSO), DILUTED 1:1 WITH A SOLUTION OF 1.4 M AMMONIUM SULFATE ALSO CONTAINING THE SAME CONCENTRATION OF LIGAND AND DMSO. |