1Y62
A 2.4 crystal structure of conkunitzin-S1, a novel Kunitz-fold cone snail neurotoxin.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2004-08-18 |
| Detector | Nonius Kappa CCD |
| Spacegroup name | P 1 |
| Unit cell lengths | 50.756, 51.543, 51.600 |
| Unit cell angles | 119.92, 107.52, 91.14 |
Refinement procedure
| Resolution | 20.000 - 2.450 |
| R-factor | 0.232 |
| Rwork | 0.221 |
| R-free | 0.25500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | ensemble of the kunitz domains in 1DTX 1knt 2PTC and 1TFX |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.440 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.540 |
| High resolution limit [Å] | 2.450 | 2.450 |
| Number of reflections | 15238 | |
| <I/σ(I)> | 3.8 | |
| Completeness [%] | 99.0 | 97.8 |
| Redundancy | 4 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4 | 291 | PEG-400, ammonium sulfate, sodium azide, acetate, pH 4.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
