6CE2
Crystal structure of Myotoxin I (MjTX-I) from Bothrops moojeni complexed to inhibitor suramin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | LNLS BEAMLINE W01B-MX2 |
| Synchrotron site | LNLS |
| Beamline | W01B-MX2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-03-19 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1.325 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 48.748, 60.283, 102.275 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 25.569 - 2.150 |
| R-factor | 0.2221 |
| Rwork | 0.221 |
| R-free | 0.24880 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3t0r |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.891 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 40.000 | 40.000 | 2.250 |
| High resolution limit [Å] | 2.150 | 4.300 | 2.150 |
| Rmerge | 0.150 | 0.110 | 0.402 |
| Rmeas | 0.170 | 0.127 | 0.451 |
| Rpim | 0.079 | 0.062 | 0.202 |
| Total number of observations | 77742 | ||
| Number of reflections | 16854 | 2236 | 2051 |
| <I/σ(I)> | 5.7 | ||
| Completeness [%] | 98.3 | 97.2 | 97.6 |
| Redundancy | 4.6 | 4.2 | 4.8 |
| CC(1/2) | 0.984 | 0.898 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 291 | 32% (w/v) PEG 4000; 0.1 M Tris HCl; 0.15 M Magnesium chloride |
