3IVC
Crystal structure of pantothenate synthetase in complex with 2-(2-((benzofuran-2-ylmethoxy)carbonyl)-5-methoxy-1H-indol-1-yl)acetic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-2 |
Synchrotron site | ESRF |
Beamline | ID14-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-10-16 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 0.93 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 49.190, 69.960, 82.170 |
Unit cell angles | 90.00, 100.25, 90.00 |
Refinement procedure
Resolution | 35.000 - 2.130 |
Rwork | 0.165 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3cow |
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] | 80.000 | 2.250 |
High resolution limit [Å] | 2.130 | 2.130 |
Rmerge | 0.051 | 0.265 |
Number of reflections | 29230 | |
<I/σ(I)> | 11.9 | 3.6 |
Completeness [%] | 95.6 | 93.1 |
Redundancy | 2.6 | 2.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 12% PEG3000, 150 mM Li2SO4, 0.1 M imidazole, 2% ethanol, 10% glycerol, 20 mM MgCl2, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |