4MUF
Crystal structure of pantothenate synthetase in complex with 2-(2-(4-tert-butylphenylsulfonylcarbamoyl)-5-methoxy-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 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 48.730, 71.060, 81.690 |
Unit cell angles | 90.00, 99.46, 90.00 |
Refinement procedure
Resolution | 44.200 - 2.500 |
R-factor | 0.19269 |
Rwork | 0.188 |
R-free | 0.28244 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3le8 |
RMSD bond length | 0.014 |
RMSD bond angle | 1.556 |
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] | 44.630 | 2.640 |
High resolution limit [Å] | 2.500 | 2.500 |
Rmerge | 0.141 | 0.595 |
Number of reflections | 19121 | |
<I/σ(I)> | 9.2 | 2791 |
Completeness [%] | 99.5 | 99.4 |
Redundancy | 3.5 | 3.4 |
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 |