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%) |