4DDH
Pantothenate synthetase in complex with 6-methoxy-1-benzofuran-3-yl acetic 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 | 48.580, 70.930, 82.010 |
Unit cell angles | 90.00, 99.40, 90.00 |
Refinement procedure
Resolution | 53.380 - 2.070 |
R-factor | 0.19022 |
Rwork | 0.187 |
R-free | 0.24987 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3cov |
RMSD bond length | 0.024 |
RMSD bond angle | 1.996 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | AMoRE |
Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 53.380 | 2.180 |
High resolution limit [Å] | 2.070 | 2.070 |
Rmerge | 0.123 | 0.499 |
Number of reflections | 33607 | |
<I/σ(I)> | 13.8 | 4 |
Completeness [%] | 99.8 | 100 |
Redundancy | 4.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 12% PEG3000, 150 mM Li2SO4, 0.1 M imidazole, 2% ethanol, 10% glycerol, 20 mM MgCl2, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |