4NMS
CFTR Associated Ligand (CAL)PDZ domain bound to peptide iCAL36(FLB-K-1) (ANSRWPTS[4-fluorobenzoic-acyl-K]I)
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 | 2011-10-18 |
Detector | ADSC QUANTUM 270 |
Wavelength(s) | 0.8856 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 36.275, 47.736, 97.776 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.537 - 1.700 |
R-factor | 0.1742 |
Rwork | 0.172 |
R-free | 0.20670 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4e34 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.100 |
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] | 19.500 | 3.260 | 1.760 |
High resolution limit [Å] | 1.700 | 2.680 | 1.700 |
Number of reflections | 19346 | ||
<I/σ(I)> | 16.33 | 26.74 | 3.46 |
Completeness [%] | 99.9 | 100 | 99.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | 33% (w/v) polyethylene glycol, 0.2 M sodium chloride, 0.1 M tris(hydroxymethyl)aminomethane, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K |