2YDU
Crystal structure of YopH in complex with 3-(1,1-dioxido-3- oxoisothiazolidin-5-yl)benzaldeyde
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Collection date | 2010-06-18 |
| Detector | MARRESEARCH |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.307, 55.912, 99.055 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.510 - 1.790 |
| R-factor | 0.17778 |
| Rwork | 0.176 |
| R-free | 0.21323 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1qz0 |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.572 |
| 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 | 1.840 |
| High resolution limit [Å] | 1.780 | 1.780 |
| Rmerge | 0.050 | 0.410 |
| Number of reflections | 25845 | |
| <I/σ(I)> | 35.5 | 2.6 |
| Completeness [%] | 95.7 | 63.4 |
| Redundancy | 6.4 | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | MORPHEUS E8 (0.1M BUFFER SYSTEM 2 PH 7.5, 0.12 M ETHYLENE GLYCOLS, 12.5% V/V MPD, 12.5% W/V PEG 3350, , 12.5% W/V PEG 1000) |
