6MQD
Myotoxin II from Bothrops moojeni complexed with Rosmarinic 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 | PIXEL |
Collection date | 2015-03-26 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 1.459 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 46.076, 65.839, 90.420 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 23.554 - 1.600 |
R-factor | 0.1589 |
Rwork | 0.157 |
R-free | 0.19100 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6b80 |
RMSD bond length | 0.013 |
RMSD bond angle | 1.574 |
Data scaling software | HKL-2000 (1.8.4) |
Phasing software | PHASER (2.5.6) |
Refinement software | PHENIX (1.12) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.670 |
High resolution limit [Å] | 1.600 | 3.200 | 1.600 |
Rmerge | 0.105 | 0.068 | 0.723 |
Rmeas | 0.111 | 0.071 | 0.818 |
Rpim | 0.033 | 0.020 | 0.374 |
Total number of observations | 359908 | ||
Number of reflections | 37066 | 4895 | 4479 |
<I/σ(I)> | 8.8 | ||
Completeness [%] | 99.7 | 99.7 | 98.3 |
Redundancy | 9.7 | 12.3 | 4.7 |
CC(1/2) | 0.998 | 0.735 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 291 | PEG 4000, Tris HCl, Lithium Sulfate |