1Z76
Crystal structure of an acidic phospholipase A2 (BthA-I) from Bothrops jararacussu venom complexed with p-bromophenacyl bromide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | LNLS BEAMLINE D03B-MX1 |
| Synchrotron site | LNLS |
| Beamline | D03B-MX1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | MARRESEARCH |
| Wavelength(s) | 1.38 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 41.034, 83.226, 45.560 |
| Unit cell angles | 90.00, 112.70, 90.00 |
Refinement procedure
| Resolution | 27.150 - 1.850 |
| Rwork | 0.202 |
| R-free | 0.25100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1u73 |
| RMSD bond length | 0.034 |
| RMSD bond angle | 2.100 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 1.950 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.053 | 0.359 |
| Number of reflections | 22708 | |
| <I/σ(I)> | 25.8 | 3.5 |
| Completeness [%] | 94.1 | 89.6 |
| Redundancy | 5.6 | 5.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 291 | Magnesium chloride, PEG 4000, Tris-HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
