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 |