6ZNZ
1.89 A resolution 4-methylcatechol (4-methylbenzene-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 | 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 | 2015-06-10 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9537 |
Spacegroup name | P 63 2 2 |
Unit cell lengths | 131.021, 131.021, 188.879 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 97.270 - 1.890 |
Rwork | 0.159 |
R-free | 0.17810 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5g4h |
RMSD bond length | 0.010 |
RMSD bond angle | 1.653 |
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] | 97.270 | 1.930 |
High resolution limit [Å] | 1.890 | 1.890 |
Rmerge | 0.124 | 0.842 |
Rmeas | 0.159 | 1.099 |
Rpim | 0.098 | 0.698 |
Number of reflections | 76691 | 4494 |
<I/σ(I)> | 9.5 | 1.5 |
Completeness [%] | 99.8 | 99.8 |
Redundancy | 4.4 | 4.1 |
CC(1/2) | 0.994 | 0.675 |
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 |