6ZO3
1.55 A resolution 3,6-dimethylcatechol (3,6-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) | 0.9677 |
| Spacegroup name | P 63 2 2 |
| Unit cell lengths | 131.463, 131.463, 189.067 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 47.311 - 1.550 |
| Rwork | 0.136 |
| R-free | 0.15600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5g4h |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.765 |
| 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] | 48.770 | 1.580 |
| High resolution limit [Å] | 1.550 | 1.550 |
| Rmerge | 0.127 | 2.145 |
| Rmeas | 0.135 | 2.288 |
| Rpim | 0.046 | 0.792 |
| Number of reflections | 139215 | 6635 |
| <I/σ(I)> | 17.8 | 1.5 |
| Completeness [%] | 99.9 | 97.5 |
| Redundancy | 16 | 15.6 |
| CC(1/2) | 0.999 | 0.670 |
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 |
