3HPT
Crystal structure of human FxA in complex with (S)-2-cyano-1-(2-methylbenzofuran-5-yl)-3-(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-yl)guanidine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 1999-01-07 |
| Detector | RIGAKU RAXIS IIC |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 61.980, 78.660, 73.670 |
| Unit cell angles | 90.00, 102.49, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.190 |
| R-factor | 0.17886 |
| Rwork | 0.176 |
| R-free | 0.23868 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.326 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.280 |
| High resolution limit [Å] | 2.190 | 2.190 |
| Rmerge | 0.085 | 0.438 |
| Number of reflections | 35677 | |
| <I/σ(I)> | 14.8 | 2.6 |
| Completeness [%] | 99.8 | 99.9 |
| Redundancy | 4.3 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 298 | 15-22% w/v PEG MME 5000, 0.01 M Calcium acetate, 0.35 M Sodium acetate, 0.1 M Lithium sulfate, 0.1 M MES, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
