2W13
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 | 38.100, 59.600, 82.700 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 18.150 - 1.140 |
| R-factor | 0.131 |
| Rwork | 0.130 |
| R-free | 0.16000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2w12 |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.776 |
| 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 | 1.210 |
| High resolution limit [Å] | 1.140 | 1.140 |
| Rmerge | 0.070 | 0.340 |
| Number of reflections | 68715 | |
| <I/σ(I)> | 18.8 | 5.4 |
| Completeness [%] | 98.7 | 93 |
| Redundancy | 6.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 4.6 | PEG 4000, NA(OAC), NH4(OAC), pH 4.6 |
