2PW0
crystal structure of trans-aconitate bound to methylaconitate isomerase PrpF from Shewanella oneidensis
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-BM |
| Synchrotron site | APS |
| Beamline | 19-BM |
| Temperature [K] | 100 |
| Wavelength(s) | .964107 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 51.879, 104.054, 78.212 |
| Unit cell angles | 90.00, 103.85, 90.00 |
Refinement procedure
| Resolution | 76.030 - 1.570 |
| R-factor | 0.20372 |
| Rwork | 0.202 |
| R-free | 0.23208 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.293 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 76.030 | 1.610 |
| High resolution limit [Å] | 1.570 | 1.570 |
| Rmerge | 0.095 | 0.266 |
| Number of reflections | 463390 | |
| <I/σ(I)> | 13.25 | 2.7 |
| Completeness [%] | 94.2 | 88.9 |
| Redundancy | 2.4 | 1.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | 19% methyl ether poly(ethyleneglycol) 5000 buffered with N-(2-hydroxyethyl)-piperazine-N9-2-ethanesulfonic acid (HEPES) buffer (100 mM, pH 7.5 at 25 C)., VAPOR DIFFUSION, HANGING DROP, temperature 298K |
