5JJ5
Crystal structure of iron uptake ABC transporter substrate-binding protein PiaA from Streptococcus pneumoniae Canada MDR_19A bound to hydroxymate siderophore ferrioxamine E and iron(III)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-G |
| Synchrotron site | APS |
| Beamline | 21-ID-G |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-12-16 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.97856 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 77.809, 73.844, 87.161 |
| Unit cell angles | 90.00, 115.79, 90.00 |
Refinement procedure
| Resolution | 29.240 - 2.300 |
| R-factor | 0.148 |
| Rwork | 0.145 |
| R-free | 0.19560 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4h59 |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.616 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.340 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.075 | 0.563 |
| Number of reflections | 39761 | |
| <I/σ(I)> | 17.17 | 2.4 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 4.1 | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 298 | Jeffamine ED-2001 pH 7.0 30%, HEPES 0.1M pH 7.0 |
