4K75
CFTR Associated Ligand (CAL) PDZ domain bound to peptide iCAL36-QDTRL (ANSRWQDTRL)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X6A |
Synchrotron site | NSLS |
Beamline | X6A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-02-27 |
Detector | ADSC QUANTUM 270 |
Wavelength(s) | 1.0000 |
Spacegroup name | P 63 2 2 |
Unit cell lengths | 61.577, 61.577, 97.612 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 19.739 - 1.500 |
R-factor | 0.1983 |
Rwork | 0.197 |
R-free | 0.22070 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4E34 (CAL PDZ bound to iCAL36 peptide) |
RMSD bond length | 0.007 |
RMSD bond angle | 1.169 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHENIX |
Refinement software | PHENIX ((phenix.refine: 1.7_650)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 19.739 | 2.570 | 1.580 |
High resolution limit [Å] | 1.500 | 2.240 | 1.500 |
Rmerge | 0.045 | 0.019 | 0.283 |
Number of reflections | 18181 | 1913 | 2833 |
<I/σ(I)> | 49.46 | 72.04 | 6.32 |
Completeness [%] | 99.9 | 100 | 100 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 291 | 40% (w/v) polyethylene glycol (PEG) 1000, 0.09 M sodium thiosulfate pentahydrate, 0.1 M tris(hydroxymethyl)aminomethane (Tris), pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K |