6ZO2
1.65 A resolution 4,5-dimethylcatechol (4,5-dimethylbenzene-1,2-diol) inhibited Sporosarcina pasteurii urease
This is a non-PDB format compatible entry.
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 | 2018-03-13 |
| Detector | DECTRIS EIGER X 4M |
| Wavelength(s) | 0.96769 |
| Spacegroup name | P 63 2 2 |
| Unit cell lengths | 131.640, 131.640, 189.254 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 62.240 - 1.650 |
| Rwork | 0.134 |
| R-free | 0.15560 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5g4h |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.745 |
| 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] | 62.245 | 1.680 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Rmerge | 0.131 | 2.811 |
| Rmeas | 0.137 | 2.947 |
| Rpim | 0.042 | 0.883 |
| Number of reflections | 116041 | 5665 |
| <I/σ(I)> | 18.6 | 1.5 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 20.5 | 21.2 |
| CC(1/2) | 0.999 | 0.771 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.3 | 293 | 50 mM citrate buffer at pH 6.3, containing 1.6 - 2.0 M ammonium sulfate as a precipitant |
