6PWH
Cystal structure of Myotoxin II from Bothrops moojeni co-crystallized with Varespladib (LY315920)
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 | 2017-09-01 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 1.425 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 54.864, 37.189, 68.681 |
Unit cell angles | 90.00, 114.39, 90.00 |
Refinement procedure
Resolution | 33.438 - 1.749 |
R-factor | 0.2132 |
Rwork | 0.212 |
R-free | 0.23230 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4kf3 |
Data reduction software | HKL-2000 (1.8.4) |
Data scaling software | SCALEPACK |
Phasing software | PHASER (2.7.16) |
Refinement software | PHENIX (1.13_2998) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 40.000 | 40.000 | 1.810 |
High resolution limit [Å] | 1.749 | 3.770 | 1.750 |
Rmerge | 0.071 | 0.062 | 0.422 |
Rmeas | 0.082 | 0.071 | 0.487 |
Rpim | 0.039 | 0.034 | 0.238 |
Number of reflections | 25514 | 2633 | 2440 |
<I/σ(I)> | 9.9 | ||
Completeness [%] | 98.6 | 97.7 | 94.9 |
Redundancy | 4.4 | 4.1 | 3.8 |
CC(1/2) | 0.994 | 0.932 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 291 | 30% v/w PEG4000, 0.1M Tris HCl, 0.2M Lithium Sulfate |