6BUQ
Crystal structures of cyanuric acid hydrolase from Moorella thermoacetica complexed with barbituric acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-E |
Synchrotron site | APS |
Beamline | 24-ID-E |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-12-06 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.979 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 81.050, 89.770, 198.710 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.708 - 1.880 |
R-factor | 0.1562 |
Rwork | 0.156 |
R-free | 0.18160 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4nq3 |
RMSD bond length | 0.007 |
RMSD bond angle | 0.771 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX ((1.13rc2_2981: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 89.870 | 1.910 |
High resolution limit [Å] | 1.880 | 1.880 |
Rmerge | 0.085 | 1.087 |
Number of reflections | 117905 | 5779 |
<I/σ(I)> | 11 | |
Completeness [%] | 99.5 | 98.4 |
Redundancy | 4.4 | 4.4 |
CC(1/2) | 0.543 | 0.543 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 20%PEG3350, 100mM CaCl2 |