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 |