3WQQ
Crystal structure of PfDXR complexed with inhibitor-3
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PHOTON FACTORY BEAMLINE BL-17A |
Synchrotron site | Photon Factory |
Beamline | BL-17A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-03-10 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.98 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 51.042, 76.260, 104.231 |
Unit cell angles | 90.00, 90.82, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.250 |
R-factor | 0.188 |
Rwork | 0.185 |
R-free | 0.24000 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.012 |
RMSD bond angle | 1.404 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Refinement software | REFMAC (5.5.0110) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.290 |
High resolution limit [Å] | 2.250 | 2.250 |
Number of reflections | 35499 | |
<I/σ(I)> | 18.4 | 2.1 |
Completeness [%] | 93.4 | 87.8 |
Redundancy | 2.9 | 2.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 0.1M TRIS-HCL PH 7.0, 20%(W/V) PEG 3000, 0.2M CALCIUM ACETATE, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K |