4JLL
Crystal Structure of the evolved variant of the computationally designed serine hydrolase, OSH55.4_H1 covalently bound with FP-alkyne, Northeast Structural Genomics Consortium (NESG) Target OR273
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 | 2012-07-26 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.979 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 68.846, 66.977, 37.911 |
| Unit cell angles | 90.00, 100.27, 90.00 |
Refinement procedure
| Resolution | 33.488 - 1.360 |
| R-factor | 0.145 |
| Rwork | 0.145 |
| R-free | 0.16100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3v45 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.082 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | BALBES |
| Refinement software | PHENIX (1.8.1_1168) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 50.000 |
| High resolution limit [Å] | 1.360 |
| Rmerge | 0.090 |
| Number of reflections | 32937 |
| <I/σ(I)> | 43.5 |
| Completeness [%] | 90.3 |
| Redundancy | 6.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | microbatch under oil | 4.2 | 277 | Protein solution: 100mM NaCl, 5mM DTT, 0.02% NaN3, 10mM Tris-HCl (pH 7.5) . Reservoir solution:RbCl 0.1M, Sodium Citrate 0.1M, PEG1000 40%, , microbatch under oil, temperature 277K |
