2W14
High-resolution crystal structure of the P-I snake venom metalloproteinase BaP1 in complex with a peptidomimetic: insights into inhibitor binding
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Detector | MARRESEARCH |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 37.900, 59.800, 83.100 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 18.220 - 1.080 |
R-factor | 0.119 |
Rwork | 0.118 |
R-free | 0.14300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2w13 |
RMSD bond length | 0.017 |
RMSD bond angle | 1.748 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 1.110 |
High resolution limit [Å] | 1.080 | 1.080 |
Rmerge | 0.070 | 0.330 |
Number of reflections | 77288 | |
<I/σ(I)> | 17.6 | 4.2 |
Completeness [%] | 94.6 | 64.6 |
Redundancy | 7.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 8 | PEG 8000, IMIDAZOLE, pH 8.0 |