6M4Z
Co-crystal structure of Ac-AChBPP in complex with alpha-conotoxin [D11A]LvIA
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSRRC BEAMLINE TPS 05A |
| Synchrotron site | NSRRC |
| Beamline | TPS 05A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2017-09-19 |
| Detector | RAYONIX MX300-HS |
| Wavelength(s) | 0.62 |
| Spacegroup name | P 65 |
| Unit cell lengths | 173.080, 173.080, 118.337 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 39.223 - 2.803 |
| R-factor | 0.2075 |
| Rwork | 0.204 |
| R-free | 0.26820 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5co5 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.314 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.740 |
| High resolution limit [Å] | 2.680 | 6.600 | 2.680 |
| Rmerge | 0.081 | 0.043 | 1.548 |
| Rmeas | 0.095 | 0.050 | 1.900 |
| Rpim | 0.048 | 0.025 | 1.086 |
| Total number of observations | 207813 | ||
| Number of reflections | 55659 | 3807 | 3278 |
| <I/σ(I)> | 7.8 | ||
| Completeness [%] | 98.8 | 98.7 | 87.8 |
| Redundancy | 3.7 | 3.8 | 2.6 |
| CC(1/2) | 0.997 | 0.227 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 1.2 M Sodium citrate tribasic dihydrate, 0.1 M BIS-TRIS propane (pH 7.0) |
