4DDM
Pantothenate synthetase in complex with 2,1,3-benzothiadiazole-5-carboxylic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06DA |
Synchrotron site | SLS |
Beamline | X06DA |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-06-17 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.97 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 48.450, 71.040, 81.970 |
Unit cell angles | 90.00, 99.49, 90.00 |
Refinement procedure
Resolution | 35.520 - 1.830 |
R-factor | 0.16663 |
Rwork | 0.164 |
R-free | 0.22054 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.025 |
RMSD bond angle | 1.948 |
Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 40.420 | 1.950 |
High resolution limit [Å] | 1.830 | 1.830 |
Rmerge | 0.068 | 0.531 |
Number of reflections | 48452 | |
<I/σ(I)> | 17 | 2.6 |
Completeness [%] | 99.9 | 100 |
Redundancy | 4.3 | 4.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 294 | 10-15% PEG 3000, 150 mM Li2SO4, 0.1 M imidazole, 2% ethanol, 10% ethylene glycol, 20 mM MgCl2 , pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 294K |