8A18
1.63 A resolution hydroquinone inhibited Sporosarcina pasteurii urease
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 | 2022-02-17 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 63 2 2 |
| Unit cell lengths | 131.666, 131.666, 189.129 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 114.287 - 1.630 |
| Rwork | 0.128 |
| R-free | 0.15800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5g4h |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.851 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 115.000 | 1.660 |
| High resolution limit [Å] | 1.630 | 1.630 |
| Rmerge | 0.120 | 1.990 |
| Rmeas | 0.127 | 2.142 |
| Rpim | 0.043 | 0.786 |
| Number of reflections | 120118 | 5878 |
| <I/σ(I)> | 19.9 | 1.5 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 16.3 | 14.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | THE PROTEIN-LIGAND (1 mM) COMPLEX IN 50 MM HEPES BUFFER, PH 7.50, DILUTED 1:1 WITH A SOLUTION OF 1.6-2.0 M AMMONIUM SULFATE in 100 mM citrate buffer at pH 6.3 |
