4YZ7
Crystal structure of Piratoxin I (PrTX-I) complexed to aristolochic 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 | 2012-04-16 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 1.437 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 68.317, 70.931, 44.048 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 25.610 - 1.959 |
R-factor | 0.1762 |
Rwork | 0.173 |
R-free | 0.23520 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3cyl |
RMSD bond length | 0.007 |
RMSD bond angle | 1.138 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | PHENIX (1.8.2_1309) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 25.610 | |
High resolution limit [Å] | 1.950 | |
Rmerge | 0.063 | 0.490 |
Number of reflections | 15848 | |
<I/σ(I)> | 5.29 | 3.23 |
Completeness [%] | 99.2 | 98.59 |
Redundancy | 3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.1 | 291 | PEG 4000, Tris HCl pH 8.1 and lithium sulfate |