4MUK
Crystal structure of pantothenate synthetase in complex with 2-(5-methoxy-2-(4-(trifluoromethyl)benzylsulfonylcarbamoyl)-1H-indol-1-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 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 0.97 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 48.620, 70.910, 81.810 |
Unit cell angles | 90.00, 99.51, 90.00 |
Refinement procedure
Resolution | 80.580 - 1.900 |
R-factor | 0.17727 |
Rwork | 0.174 |
R-free | 0.23085 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3le8 |
RMSD bond length | 0.025 |
RMSD bond angle | 1.973 |
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] | 80.580 | 2.000 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.068 | 0.519 |
Number of reflections | 41188 | |
<I/σ(I)> | 13.8 | 2.6 |
Completeness [%] | 95.1 | 89.4 |
Redundancy | 3.6 | 3.5 |
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 |