6ZNY
1.50 A resolution 3-methylcatechol (3-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 | 2016-07-13 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9537 |
Spacegroup name | P 63 2 2 |
Unit cell lengths | 131.577, 131.577, 189.365 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 94.862 - 1.500 |
Rwork | 0.133 |
R-free | 0.15210 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5g4h |
RMSD bond length | 0.011 |
RMSD bond angle | 1.755 |
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] | 113.949 | 1.530 |
High resolution limit [Å] | 1.500 | 1.500 |
Rmerge | 0.113 | 2.359 |
Rmeas | 0.121 | 2.526 |
Rpim | 0.042 | 0.900 |
Number of reflections | 153039 | 7425 |
<I/σ(I)> | 18.8 | 1.5 |
Completeness [%] | 99.7 | 99.1 |
Redundancy | 15.4 | 14.9 |
CC(1/2) | 0.999 | 0.687 |
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 |