4DDK
Pantothenate synthetase in complex with 1,3-benzodioxole-5-carboxylic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-1 |
Synchrotron site | ESRF |
Beamline | ID14-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-02-16 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 0.93 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 48.190, 70.710, 81.690 |
Unit cell angles | 90.00, 99.14, 90.00 |
Refinement procedure
Resolution | 26.854 - 1.750 |
R-factor | 0.18711 |
Rwork | 0.184 |
R-free | 0.24111 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3cov |
RMSD bond length | 0.017 |
RMSD bond angle | 1.642 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | AMoRE |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 26.854 | 1.840 |
High resolution limit [Å] | 1.750 | 1.750 |
Rmerge | 0.077 | 0.422 |
Number of reflections | 49952 | |
<I/σ(I)> | 11.6 | 2.8 |
Completeness [%] | 91.5 | 89.6 |
Redundancy | 2.9 | 2.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 294 | 12% 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 |