3M86
Crystal structure of the cysteine protease inhibitor, EhICP2, from Entamoeba histolytica
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-D |
| Synchrotron site | APS |
| Beamline | 21-ID-D |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-11-05 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.078 |
| Spacegroup name | P 2 21 21 |
| Unit cell lengths | 56.523, 60.122, 61.350 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 27.324 - 1.650 |
| R-factor | 0.185 |
| Rwork | 0.183 |
| R-free | 0.21400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2nnr |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.099 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.3.9) |
| Phasing software | PHASER (2.1.4) |
| Refinement software | PHENIX (1.6_289) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 28.262 | 1.740 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Rmerge | 0.053 | 0.162 |
| Number of reflections | 25606 | |
| <I/σ(I)> | 23.3 | 10.3 |
| Completeness [%] | 99.3 | 98.6 |
| Redundancy | 8.8 | 8.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 294.15 | 0.2M Lithium sulfate; 30% PEG4000; 0.1M Tris, pH 8.5, vapor diffusion, hanging drop, temperature 294.15K |
