3U1V
X-ray Structure of De Novo design cysteine esterase FR29, Northeast Structural Genomics Consortium Target OR52
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 | 2011-01-01 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 97.750, 100.764, 188.225 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.822 - 2.797 |
| R-factor | 0.2175 |
| Rwork | 0.214 |
| R-free | 0.28990 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3fhj |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.167 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | BALBES |
| Refinement software | PHENIX (1.7.1_743) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 50.000 |
| High resolution limit [Å] | 2.797 |
| Rmerge | 0.123 |
| Number of reflections | 46680 |
| <I/σ(I)> | 18.2 |
| Completeness [%] | 99.8 |
| Redundancy | 7.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | macrobatch uder oil | 5.6 | 293 | Protein solution: 100mM NaCl, 5mM DTT, 0.02% NaN3, 10mM Tris-HCl (pH 7.5) . Reservoir solution:0.17M NH4Acetate, 0.085 M Na3Citrate, PEG 4000 25%, Glycerol 15%, macrobatch uder oil, temperature 293KK |
