4U2W
Atomic resolution crystal structure of HV-BBI protease inhibitor from amphibian skin in complex with bovine trypsin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1) |
| Synchrotron site | PETRA III, EMBL c/o DESY |
| Beamline | P13 (MX1) |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-12-09 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 61.738, 62.993, 68.961 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.510 - 1.000 |
| R-factor | 0.09573 |
| Rwork | 0.095 |
| R-free | 0.10434 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1sfi |
| RMSD bond length | 0.024 |
| RMSD bond angle | 2.015 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.510 | 1.036 |
| High resolution limit [Å] | 1.000 | 1.000 |
| Rmerge | 0.042 | 0.373 |
| Number of reflections | 142495 | |
| <I/σ(I)> | 30.57 | 6.05 |
| Completeness [%] | 98.1 | 94.55 |
| Redundancy | 13 | 12.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 4.6 | 291 | sodium acetate trihydrate (0,1 M) at pH 4.6, amonium sulfate (0.3 M) and polyethylene glycol 8000 (30%) |
