4MUL
Crystal structure of pantothenate synthetase in complex with 2-(5-methoxy-2-(naphthalen-2-ylsulfonylcarbamoyl)-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 | 48.720, 70.860, 81.830 |
Unit cell angles | 90.00, 99.42, 90.00 |
Refinement procedure
Resolution | 21.429 - 1.750 |
R-factor | 0.17766 |
Rwork | 0.175 |
R-free | 0.22664 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3le8 |
RMSD bond length | 0.024 |
RMSD bond angle | 1.991 |
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] | 21.429 | 1.840 |
High resolution limit [Å] | 1.750 | 1.750 |
Rmerge | 0.062 | 0.586 |
Number of reflections | 55392 | |
<I/σ(I)> | 13.1 | 2 |
Completeness [%] | 99.9 | 99.9 |
Redundancy | 3.7 | 3.6 |
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 |