3W0D
Structure of elastase inhibitor AFUEI (cyrstal form I)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL41XU |
| Synchrotron site | SPring-8 |
| Beamline | BL41XU |
| Temperature [K] | 90 |
| Detector technology | CCD |
| Collection date | 2010-05-25 |
| Detector | RAYONIX MX225HE |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 65 |
| Unit cell lengths | 40.710, 40.710, 135.530 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 31.280 - 2.300 |
| R-factor | 0.205 |
| Rwork | 0.205 |
| R-free | 0.25200 |
| Structure solution method | SAD |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.600 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHENIX |
| Refinement software | CNS (1.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 35.200 | 2.420 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.107 | 0.300 |
| Number of reflections | 5612 | |
| <I/σ(I)> | 9.5 | 4.4 |
| Completeness [%] | 99.2 | 99.2 |
| Redundancy | 4 | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 1.5M NaCl, 10%(v/v) ethanol, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
