6O2X
Structure of cruzain bound to MMTS inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-09-26 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.976251 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 32.989, 72.369, 79.711 |
| Unit cell angles | 90.00, 91.80, 90.00 |
Refinement procedure
| Resolution | 39.836 - 1.193 |
| R-factor | 0.1647 |
| Rwork | 0.165 |
| R-free | 0.17720 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3kku |
| RMSD bond length | 0.023 |
| RMSD bond angle | 1.053 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.13_2998: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 53.570 | 1.210 |
| High resolution limit [Å] | 1.190 | 1.190 |
| Rmerge | 0.051 | 0.059 |
| Number of reflections | 115006 | 23685 |
| <I/σ(I)> | 6.9 | |
| Completeness [%] | 97.0 | |
| Redundancy | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 293 | 1.26 M NaH2PO4, 0.14 M K2HPO4, with no other salts, no buffer |
