4YV5
Crystal Structure of Myotoxin II from Bothrops moojeni complexed to 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 | CCD |
Collection date | 2014-04-02 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.425 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 50.795, 63.646, 87.721 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 31.823 - 1.900 |
R-factor | 0.1964 |
Rwork | 0.195 |
R-free | 0.22720 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4kf3 |
RMSD bond length | 0.005 |
RMSD bond angle | 1.135 |
Data scaling software | HKL-2000 |
Phasing software | PHASER (2.5.3) |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.970 |
High resolution limit [Å] | 1.900 | 4.090 | 1.900 |
Rmerge | 0.127 | 0.053 | 0.700 |
Rmeas | 0.144 | 0.060 | 0.789 |
Rpim | 0.066 | 0.026 | 0.360 |
Total number of observations | 108433 | ||
Number of reflections | 23072 | ||
<I/σ(I)> | 5.9 | ||
Completeness [%] | 99.8 | 98.8 | 99.9 |
Redundancy | 4.7 | 4.8 | 4.9 |
CC(1/2) | 0.996 | 0.711 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 291 | 30% (w/v) PEG 4000, 0.1 M Tris HCl pH 8.5 and 0.2 M Lithium Sulfate |