4MUE
Crystal strcture of pantothenate synthetase in complex with 2-(5-methoxy-2-(4-(trifluoromethyl)phenylsulfonylcarbamoyl)-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 | 48.640, 70.440, 81.900 |
Unit cell angles | 90.00, 99.60, 90.00 |
Refinement procedure
Resolution | 80.850 - 2.060 |
R-factor | 0.18037 |
Rwork | 0.177 |
R-free | 0.24696 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3le8 |
RMSD bond length | 0.023 |
RMSD bond angle | 2.063 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | AMoRE |
Refinement software | REFMAC (5.5.0088) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 80.850 | 2.170 |
High resolution limit [Å] | 2.060 | 2.060 |
Rmerge | 0.091 | 0.532 |
Number of reflections | 33903 | |
<I/σ(I)> | 11.5 | 2.5 |
Completeness [%] | 100.0 | 100 |
Redundancy | 3.7 | 3.7 |
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 |