1HBJ
X-ray Crystal structure of complex between Torpedo californica AChE and a reversible inhibitor, 4-Amino-5-fluoro-2-methyl-3-(3-trifluoroacetylbenzylthiomethyl)quinoline
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR300 |
| Temperature [K] | 120 |
| Detector technology | IMAGE PLATE |
| Collection date | 1997-02-05 |
| Detector | RIGAKU RAXIS IIC |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 112.332, 112.332, 137.073 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 29.310 - 2.500 |
| R-factor | 0.183 |
| Rwork | 0.183 |
| R-free | 0.21400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2ace |
| RMSD bond length | 0.021 |
| RMSD bond angle | 24.200 * |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | X-PLOR |
| Refinement software | CNS (1.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.300 | 2.590 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.041 | 0.190 |
| Total number of observations | 409141 * | |
| Number of reflections | 34410 | |
| <I/σ(I)> | 19.2 | |
| Completeness [%] | 98.4 | 91.8 |
| Redundancy | 3.7 | 2.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | unknown * | 5.8 | 277 | PROTEIN WAS CRYSTALLISED FROM 35-40% W/V PEG 200 0.1M MES PH 5.8 4 DEG. CELSIUS |
