2Y2F
Crystal structure of Yersinia pestis YopH in complex with an aminooxy- containing platform compound for inhibitor design
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-08-08 |
| Detector | MARESEARCH MX-300 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.243, 55.480, 100.081 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.780 |
| R-factor | 0.16685 |
| Rwork | 0.165 |
| R-free | 0.21007 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1qz0 |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.487 |
| Data reduction software | HKL-3000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0104) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.800 |
| High resolution limit [Å] | 1.780 | 1.780 |
| Rmerge | 0.110 | 0.500 |
| Number of reflections | 25241 | |
| <I/σ(I)> | 21.9 | 2.3 |
| Completeness [%] | 92.8 | 74.8 |
| Redundancy | 5.9 | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | MOLECULAR DIMENSIONS MORPHEUS SCREEN CONDITION D8 (0.1M BUFFER SYSTEM 2, PH 7.5, 0.12M ALCOHOLS, 12.5% V/V MPD, 12.5% W/V PEG 1000, 12.5% W/V PEG 3350). |
