3E1Z
Crystal structure of the parasite protesase inhibitor chagasin in complex with papain
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | EMBL/DESY, HAMBURG BEAMLINE X13 |
| Synchrotron site | EMBL/DESY, HAMBURG |
| Beamline | X13 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-12-07 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.8086 |
| Spacegroup name | I 4 2 2 |
| Unit cell lengths | 99.130, 99.130, 159.490 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 60.000 - 1.860 |
| R-factor | 0.16639 |
| Rwork | 0.164 |
| R-free | 0.20777 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2nqd |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.614 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.4.0062) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 84.220 | 1.930 |
| High resolution limit [Å] | 1.860 | 1.860 |
| Rmerge | 0.090 | 0.557 |
| Number of reflections | 33263 | |
| <I/σ(I)> | 22.1 | 2.1 |
| Completeness [%] | 98.4 | 88.8 |
| Redundancy | 10.5 | 6.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | 2.0M ammonium formate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
