7JZR
CFTR Associated Ligand (CAL) PDZ domain bound to peptidomimetic LyCALAEB
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS-II BEAMLINE 17-ID-1 |
Synchrotron site | NSLS-II |
Beamline | 17-ID-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-02-10 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 0.8263 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 35.362, 47.468, 98.024 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.720 - 1.540 |
R-factor | 0.1783 |
Rwork | 0.175 |
R-free | 0.20770 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4nmo |
RMSD bond length | 0.008 |
RMSD bond angle | 1.105 |
Data reduction software | XDS (Version November 1, 2016) |
Data scaling software | XSCALE (Version November 1, 2016) |
Phasing software | PHENIX (v1.17.1-3660) |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 42.720 | 10.000 | 1.630 |
High resolution limit [Å] | 1.540 | 8.000 | 1.540 |
Rmerge | 0.080 | 0.042 | 0.238 |
Rmeas | 0.075 | 0.044 | 0.281 |
Number of reflections | 23523 | 103 | 2375 |
<I/σ(I)> | 17.15 | 31.33 | 2.92 |
Completeness [%] | 93.4 | 100 | 61.4 |
Redundancy | 8.66 | 8.94 | 3.33 |
CC(1/2) | 0.998 | 0.999 | 0.922 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 291 | 5.5 mg/mL CAL PDZ, 1 mM LyCALAEB, 30% (w/v) PEG 8000, 100 mM NaCl, 100 mM Tris pH 8.5 |