5KLS
Structure of CavAb in complex with Br-dihydropyridine derivative UK-59811
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.2.1 |
| Synchrotron site | ALS |
| Beamline | 8.2.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-09-17 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.75 |
| Spacegroup name | P 21 2 21 |
| Unit cell lengths | 125.470, 125.870, 191.705 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.812 - 3.299 |
| R-factor | 0.2755 |
| Rwork | 0.274 |
| R-free | 0.30040 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.856 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX (dev_1839) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 3.480 |
| High resolution limit [Å] | 3.299 | 3.299 |
| Rmerge | 0.117 | 0.601 |
| Number of reflections | 42515 | |
| <I/σ(I)> | 13.1 | 3.1 |
| Completeness [%] | 99.7 | 87.4 |
| Redundancy | 9.4 | 9.2 |
| CC(1/2) | 0.997 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 298 | CHAPSO:DMPC BICELLES,0.1M Na-citrate,pH5.0,2M Ammonium Sulfate 100uM UK-59811 |
