4GVW
Three-dimensional structure of the de novo designed serine hydrolase 2bfq_3, Northeast Structural Genomics Consortium (NESG) Target OR248
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X4C |
| Synchrotron site | NSLS |
| Beamline | X4C |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-06-05 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.979 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 55.644, 62.052, 107.067 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.427 - 2.113 |
| R-factor | 0.175 |
| Rwork | 0.172 |
| R-free | 0.23900 |
| Structure solution method | BALBES |
| Starting model (for MR) | 2bfr |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.003 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | BALBES |
| Refinement software | PHENIX (dev_988) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 50.000 |
| High resolution limit [Å] | 2.100 |
| Rmerge | 0.081 |
| Number of reflections | 10802 |
| <I/σ(I)> | 37 |
| Completeness [%] | 95.8 |
| Redundancy | 12.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | microbatch under oil | 6 | Protein solution: 100mM NaCl, 5mM DTT, 0.02% NaN3, 10mM Tris-HCl (pH 7.5), Reservoir solution:0.1M Ammonium Sulfate, 0.1M MES, 40% PEG 8000, microbatch under oil |
