3R9V
Cocrystal Structure of Proteolytically Truncated Form of IpaD from Shigella flexneri Bound to Deoxycholate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-BM |
| Synchrotron site | APS |
| Beamline | 22-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-02-06 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 62.974, 43.719, 93.757 |
| Unit cell angles | 90.00, 97.42, 90.00 |
Refinement procedure
| Resolution | 25.283 - 1.900 |
| R-factor | 0.2287 |
| Rwork | 0.228 |
| R-free | 0.24820 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2j0o |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.135 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.7_650)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.000 | 1.970 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Number of reflections | 39424 | |
| <I/σ(I)> | 21.1 | 2.47 |
| Completeness [%] | 97.7 | 82.9 |
| Redundancy | 5.7 | 5.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 0.02M magnesium chloride hexahydrate, 0.1M HEPES, 22% (w/v) Poly(acrylic acid sodium salt) 5100, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
