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 |