3IJ5
1.95 Angstrom Resolution Crystal Structure of 3-deoxy-D-manno-octulosonate 8-phosphate phosphatase from Yersinia pestis
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 | 2009-07-22 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.97856 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 130.597, 77.941, 96.881 |
| Unit cell angles | 90.00, 120.05, 90.00 |
Refinement procedure
| Resolution | 29.910 - 1.950 |
| R-factor | 0.16527 |
| Rwork | 0.163 |
| R-free | 0.20236 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2r8y |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.331 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0088) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.980 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.067 | 0.378 |
| Number of reflections | 60372 | |
| <I/σ(I)> | 18.6 | 3.6 |
| Completeness [%] | 98.5 | 96.2 |
| Redundancy | 4.2 | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 295 | Protein solution: 7.3 mg/mL, 0.5M Sodium chloride, TRIS-HCl (pH 8.3); Screen solution: Classics II, drop D7, 0.1M BIS-TRIS (pH 6.5), 25% (w/v) PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 295K |
