6H8J
1.45 A resolution of Sporosarcina pasteurii urease inhibited in the presence of NBPTO
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) | 0.967700 |
| Spacegroup name | P 63 2 2 |
| Unit cell lengths | 131.446, 131.446, 188.716 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 48.740 - 1.450 |
| R-factor | 0.1253 |
| Rwork | 0.124 |
| R-free | 0.14316 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5ol4 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.356 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | REFMAC (5.8.0049) |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.740 | 1.470 |
| High resolution limit [Å] | 1.450 | 1.450 |
| Rmerge | 0.107 | 1.940 |
| Rpim | 0.031 | 0.578 |
| Number of reflections | 168094 | 8062 |
| <I/σ(I)> | 16.2 | 1.5 |
| Completeness [%] | 99.1 | 97.9 |
| Redundancy | 13.8 | 12.8 |
| CC(1/2) | 0.999 | 0.655 |
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 |
