1MF4
Structure-based design of potent and selective inhibitors of phospholipase A2: Crystal structure of the complex formed between phosholipase A2 from Naja Naja sagittifera and a designed peptide inhibitor at 1.9 A resolution
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200 |
| Temperature [K] | 290 |
| Detector technology | IMAGE PLATE |
| Collection date | 2001-06-10 |
| Detector | MARRESEARCH |
| Spacegroup name | P 41 |
| Unit cell lengths | 42.779, 42.779, 65.866 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 * - 1.900 |
| R-factor | 0.184 |
| Rwork | 0.182 |
| R-free | 0.23900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ln8 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.700 * |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.970 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.073 * | 0.156 * |
| Total number of observations | 8668 * | |
| Number of reflections | 8247 | |
| <I/σ(I)> | 19.3 | 1.9 |
| Completeness [%] | 92.0 * | 61.3 |
| Redundancy | 1.04 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion, hanging drop * | 6 | 298 * | sodium phosphate, CaCl2, ethanol; Co-crystallation of protein: peptide in 1:10 molar ratio, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K, pH 6.00 |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | sodium phosphate | 10 (mM) | pH6.0 |
| 2 | 1 | drop | 1 (mM) | ||
| 3 | 1 | drop | protein | 2.5 (mg/ml) | |
| 4 | 1 | reservoir | ethanol | 35 (%) |
