6B80
Crystal structure of myotoxin II from Bothrops moojeni complexed to myristic acid
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 | CCD |
Collection date | 2014-11-25 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.425 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 50.545, 62.795, 86.848 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 35.861 - 1.949 |
R-factor | 0.1726 |
Rwork | 0.170 |
R-free | 0.19830 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4kf3 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.376 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX (1.8.2_1309) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 40.000 | 40.000 | 2.040 |
High resolution limit [Å] | 1.949 | 3.900 | 1.949 |
Rmerge | 0.172 | 0.102 | 0.678 |
Number of reflections | 20141 | 2773 | 2404 |
<I/σ(I)> | 5.3 | ||
Completeness [%] | 96.7 | 99.7 | 94.4 |
Redundancy | 5.3 | 5.4 | 5.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 291 | 30% PEG4000, 0.1 M Tris HCl, 0.25 M Lithium Sulfate |