3GZJ
Crystal Structure of Polyneuridine Aldehyde Esterase Complexed with 16-epi-Vellosimine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2007-11-18 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 171.210, 44.610, 180.410 |
| Unit cell angles | 90.00, 104.44, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.190 |
| R-factor | 0.212 |
| Rwork | 0.209 |
| R-free | 0.27800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2wfl |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.841 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.320 |
| High resolution limit [Å] | 2.190 | 2.190 |
| Rmerge | 0.077 | 0.425 |
| Number of reflections | 66881 | |
| <I/σ(I)> | 10.9 | 2.2 |
| Completeness [%] | 97.2 | 93.9 |
| Redundancy | 3.2 | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.3 | 296 | PEG 3350, 0.20M Bis-Tris, 0.25M Lis2SO4, pH 6.3, vapor diffusion, hanging drop, temperature 296K |
