3WQR
Crystal structure of pfdxr complexed with inhibitor-12
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 | 51.081, 76.551, 104.095 |
Unit cell angles | 90.00, 90.68, 90.00 |
Refinement procedure
Resolution | 50.000 - 1.970 |
R-factor | 0.182 |
Rwork | 0.180 |
R-free | 0.23000 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.210 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.5.0110) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.000 |
High resolution limit [Å] | 1.970 | 1.970 |
Number of reflections | 56024 | |
<I/σ(I)> | 19 | 2.1 |
Completeness [%] | 99.1 | 98.4 |
Redundancy | 3.5 | 3.4 |
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 |