5K87
crystal structure of malonate bound to methylaconitate isomerase PrpF from Shewanella oneidensis
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-04-08 |
| Detector | DECTRIS PILATUS3 X 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 51.825, 103.393, 78.088 |
| Unit cell angles | 90.00, 104.47, 90.00 |
Refinement procedure
| Resolution | 31.360 - 1.219 |
| R-factor | 0.1638 |
| Rwork | 0.163 |
| R-free | 0.18190 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2pvz |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.080 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | REFMAC |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.240 |
| High resolution limit [Å] | 1.220 | 1.220 |
| Rmerge | 0.051 | 0.670 |
| Number of reflections | 227930 | |
| <I/σ(I)> | 49.5 | 2.4 |
| Completeness [%] | 96.5 | 84.5 |
| Redundancy | 13 | 6.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 293.15 | 100 mM MES pH 6.0, 136 mM sodium malonate, 15% polyethylene glycol 4000 (PEG 4K) |
