2QHD
Crystal structure of ecarpholin S (ser49-PLA2) complexed with fatty acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X29A |
| Synchrotron site | NSLS |
| Beamline | X29A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-04-09 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 62.096, 62.096, 124.252 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 30.000 - 1.950 |
| Rwork | 0.228 |
| R-free | 0.26800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2qhe |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.296 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | CNS |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.760 |
| High resolution limit [Å] | 1.700 | 3.660 | 1.700 |
| Rmerge | 0.080 | 0.028 | 0.321 |
| Number of reflections | 30306 | ||
| <I/σ(I)> | 20.1 | ||
| Completeness [%] | 96.9 | 98.8 | 87.1 |
| Redundancy | 7.5 | 9.7 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | EVAPORATION | 8.5 | 293 | 2M ammonium sulfate, 0.1M Tris-HCl pH8.5, EVAPORATION, temperature 293K |
