1R8N
The Crystal Structure of the Kunitz (STI) Type Inhibitor from Seeds of Delonix regia
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 | IMAGE PLATE |
| Collection date | 2001-02-19 |
| Detector | MARRESEARCH |
| Wavelength(s) | 1.38 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 32.125, 67.249, 72.061 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.520 - 1.750 |
| R-factor | 0.215 |
| Rwork | 0.215 |
| R-free | 0.25200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1avu |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.200 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.520 | 1.890 |
| High resolution limit [Å] | 1.750 | 1.750 |
| Rmerge | 0.061 | 0.381 |
| Number of reflections | 23454 | |
| <I/σ(I)> | 9 | 2.4 |
| Completeness [%] | 77.1 | 35 |
| Redundancy | 4.6 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 291 | 22% PEG8000, 0.25M ammonium sulfate, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
