4MUJ
Crystal structure of pantothenate synthetase in complex with 2-(2-(benzylsulfonylcarbamoyl)-5-methoxy-1H-indol-1-yl)acetic acid
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 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.97 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 48.730, 70.770, 81.820 |
Unit cell angles | 90.00, 99.36, 90.00 |
Refinement procedure
Resolution | 98.891 - 1.920 |
R-factor | 0.17357 |
Rwork | 0.171 |
R-free | 0.22892 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.024 |
RMSD bond angle | 1.975 |
Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 98.891 | 2.020 |
High resolution limit [Å] | 1.920 | 1.920 |
Rmerge | 0.089 | 0.505 |
Number of reflections | 41581 | |
<I/σ(I)> | 11.3 | 3.5 |
Completeness [%] | 99.0 | 99.2 |
Redundancy | 3.3 | 3.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 298 | 11-14% w/v PEG3000, 150 mM lithium sulfate, 100 mM imidazole, 2% v/v ethanol, 10% v/v glycerol, 20 mM magnesium chloride, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |