1S22
Absolute Stereochemistry of Ulapualide A
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2003-04-04 |
| Detector | CUSTOM-MADE |
| Wavelength(s) | 0.964 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 40.800, 75.200, 67.500 |
| Unit cell angles | 90.00, 100.20, 90.00 |
Refinement procedure
| Resolution | 30.000 * - 1.600 |
| R-factor | 0.15338 |
| Rwork | 0.152 |
| R-free | 0.17900 * |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1qz6 |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.670 * |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 * | 1.660 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.066 | 0.347 |
| Total number of observations | 216388 * | |
| Number of reflections | 52947 | |
| <I/σ(I)> | 36.5 | 5.2 |
| Completeness [%] | 99.7 | 99.9 |
| Redundancy | 4.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Batch method * | 6 | 20 * | 100 mM MES, 15% methyl ether poly(ethylene glycol) 5000, 75 mM CaCl2, 1 mM sodium azide, 1 mM TCEP, pH 6.0, Batch, temperature 293K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | 1 | MES | 100 (mM) | pH6.0 |
| 2 | 1 | 1 | MPEG5000 | 15 (%) | |
| 3 | 1 | 1 | 75 (mM) | ||
| 4 | 1 | 1 | sodium azide | 1 (mM) | |
| 5 | 1 | 1 | TCEP | 1 (mM) |
