6B84
Crystal structure of Myotoxin II from Bothrops moojeni
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 32 2 1 |
Unit cell lengths | 63.848, 63.848, 126.366 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 27.430 - 1.997 |
R-factor | 0.1907 |
Rwork | 0.189 |
R-free | 0.22900 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4kf3 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.266 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX (1.8.4_1496) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.860 |
High resolution limit [Å] | 1.800 | 3.880 | 1.800 |
Rmerge | 0.123 | 0.072 | 0.781 |
Rmeas | 0.132 | 0.077 | 0.839 |
Rpim | 0.047 | 0.028 | 0.296 |
Number of reflections | 25137 | 2697 | 2450 |
<I/σ(I)> | 6.9 | ||
Completeness [%] | 99.7 | 99.6 | 99.2 |
Redundancy | 7.5 | 7.6 | 7.2 |
CC(1/2) | 0.995 | 0.860 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 291 | 30% PEG4000, 0.1 M Tris HCl, 0.2 M Lithium Sulfate |