3L31
Crystal structure of the CBS and DRTGG domains of the regulatory region of Clostridium perfringens pyrophosphatase complexed with the inhibitor, AMP
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-4 |
Synchrotron site | ESRF |
Beamline | ID14-4 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2006-12-02 |
Detector | ADSC Quantum Q315r |
Wavelength(s) | 0.975501 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 58.960, 79.610, 116.360 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.000 - 2.300 |
R-factor | 0.21895 |
Rwork | 0.216 |
R-free | 0.27713 |
Structure solution method | SAD |
RMSD bond length | 0.018 |
RMSD bond angle | 1.540 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | SHELX |
Refinement software | REFMAC (5.4.0078) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 2.450 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.089 | 0.289 |
Number of reflections | 24771 | 4182 |
<I/σ(I)> | 16.41 | 5.3 |
Completeness [%] | 99.0 | 98.7 |
Redundancy | 7.3 | 5.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 298 | 15% PEG 4000, 100mM Tris/HCl pH 8.5, 20mM MgCl2, 0.15mM AMP, vapor diffusion, hanging drop, temperature 298K |