4DRT
Three dimensional structure of de novo designed serine hydrolase OSH26, Northeast Structural Genomics Consortium (NESG) target OR89
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X4A |
| Synchrotron site | NSLS |
| Beamline | X4A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-12-14 |
| Detector | ADSC QUANTUM 270 |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 32 |
| Unit cell lengths | 50.114, 50.114, 134.205 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 26.544 - 2.002 |
| R-factor | 0.123 |
| Rwork | 0.123 |
| R-free | 0.15600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3mzf |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.169 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-3000 |
| Phasing software | BALBES |
| Refinement software | PHENIX (1.7.3_928) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.860 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.079 | 0.411 |
| Number of reflections | 32295 | |
| <I/σ(I)> | 38.5 | |
| Completeness [%] | 92.5 | 60.3 |
| Redundancy | 5.6 | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | microbatch under oil | 9 | 293 | Protein solution: 100mM NaCl, 5mM DTT, 0.02% NaN3, 10mM Tris-HCl (pH 7.5). Reservoir solution: 0.1M NH4H2PO4, 0.1m TAPS, PEG 8000 20% (w/v), microbatch under oil, temperature 293K |
