5K3F
Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - His280Asn/Fluoroacetate - Cocrystallized - Single Protomer Reacted with Ligand
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E DW |
| Temperature [K] | 93 |
| Detector technology | CCD |
| Collection date | 2015-07-17 |
| Detector | RIGAKU SATURN A200 |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 41.830, 79.620, 85.230 |
| Unit cell angles | 90.00, 103.09, 90.00 |
Refinement procedure
| Resolution | 36.807 - 1.540 |
| R-factor | 0.1814 |
| Rwork | 0.179 |
| R-free | 0.22160 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3r3u |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.154 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 36.807 | 1.580 |
| High resolution limit [Å] | 1.540 | 1.540 |
| Rmerge | 0.025 | 0.214 |
| Number of reflections | 74512 | |
| <I/σ(I)> | 19.9 | |
| Completeness [%] | 92.7 | |
| Redundancy | 1.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 298 | PEG 3350 19-22%, 200mM Calcium chloride, 100mM Tris HCL pH 8.5 |
