3BWK
Crystal Structure of Falcipain-3 with Its inhibitor, K11017
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL7-1 |
| Synchrotron site | SSRL |
| Beamline | BL7-1 |
| Temperature [K] | 93 |
| Detector technology | CCD |
| Collection date | 2007-01-01 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.97773 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 113.996, 113.996, 226.116 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 101.530 - 2.420 |
| R-factor | 0.17637 |
| Rwork | 0.175 |
| R-free | 0.20886 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3bpm |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.490 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 101.530 | 2.550 |
| High resolution limit [Å] | 2.420 | 2.420 |
| Rmerge | 0.090 | 0.372 |
| Number of reflections | 57700 | |
| <I/σ(I)> | 23.8 | |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 14.2 | 14.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 298 | 1.26M ammonium sulfate, 0.1M Tris, 0.2M lithium sulfate, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
