1WU1
Factor Xa in complex with the inhibitor 4-[(5-chloroindol-2-yl)sulfonyl]-2-(2-methylpropyl)-1-[[5-(pyridin-4-yl) pyrimidin-2-yl]carbonyl]piperazine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200 |
| Temperature [K] | 293 |
| Detector technology | IMAGE PLATE |
| Collection date | 1999-04-13 |
| Detector | RIGAKU RAXIS IIC |
| Wavelength(s) | 1.542 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 56.569, 72.487, 79.020 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 25.000 - 2.300 |
| R-factor | 0.1913 |
| Rwork | 0.189 |
| R-free | 0.23535 |
| Structure solution method | RIGID BODY REFINEMENT |
| Starting model (for MR) | 1fax |
| RMSD bond length | 0.022 |
| RMSD bond angle | 2.120 * |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.510 | 2.380 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.064 | 0.338 |
| Number of reflections | 13656 | |
| <I/σ(I)> | 11.7 | 2.89 |
| Completeness [%] | 90.6 | 84.3 |
| Redundancy | 2.9 | 2.89 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion * | 5 | 20 * | PEG6000, NaAcetate, pH 5.00, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | maleate imidazole | 5 (mM) | pH5.0 |
| 2 | 1 | drop | 4 (mM) | ||
| 3 | 1 | drop | benzamidine | 10 (mM) | |
| 4 | 1 | drop | protein | 7.5 (mg/ml) | |
| 5 | 1 | reservoir | PEG6000 | 15 (%) | |
| 6 | 1 | reservoir | 1 (mM) | ||
| 7 | 1 | reservoir | 0.3 (M) | ||
| 8 | 1 | reservoir | maleate imidazole | 0.1 (M) | pH5.0 |
