3IUE
Crystal structure of pantothenate synthetase in complex with 2-(5-methoxy-2-(5-Methylpyridin-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 |
Collection date | 2009-02-18 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.99 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 48.550, 70.710, 81.840 |
Unit cell angles | 90.00, 99.37, 90.00 |
Refinement procedure
Resolution | 27.680 - 1.730 |
R-factor | 0.1743 |
Rwork | 0.172 |
R-free | 0.20755 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3cow |
RMSD bond length | 0.014 |
RMSD bond angle | 1.490 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASES |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 27.680 | 1.820 |
High resolution limit [Å] | 1.730 | 1.730 |
Rmerge | 0.079 | 0.539 |
Number of reflections | 57085 | |
<I/σ(I)> | 11.9 | 2.1 |
Completeness [%] | 99.9 | 100 |
Redundancy | 3.7 | 3.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 12-14% PEG 3000, 100-150 mM Li2SO4, 100-150 mM imidazole, 2-4% Ethanol, 5-10% Glycerol,20 mM MgCl2, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |