4K6Y
CFTR Associated Ligand (CAL) PDZ domain bound to peptide iCAL36-Q (ANSRWQTSII)
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 | 2012-09-29 |
Detector | ADSC QUANTUM 270 |
Wavelength(s) | 1.0000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 35.959, 47.668, 97.986 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.866 - 1.480 |
R-factor | 0.1827 |
Rwork | 0.181 |
R-free | 0.20910 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4E34 (CAL PDZ domain bound to iCAL36 peptide) |
RMSD bond length | 0.006 |
RMSD bond angle | 1.078 |
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] | 19.866 | 2.940 | 1.580 |
High resolution limit [Å] | 1.480 | 2.410 | 1.480 |
Rmerge | 0.055 | 0.019 | 0.241 |
Number of reflections | 28892 | 3070 | 5457 |
<I/σ(I)> | 34.6 | 61.3 | 6.93 |
Completeness [%] | 99.7 | 100 | 99.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | 35% (w/v) polyethylene glycol, 0.1 M sodium chloride, 0.1 M tris(hydroxymethyl)aminomethane (Tris), pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K |