3W0E
Structure of elastase inhibitor AFUEI (crystal form II)
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 | 2012-01-26 |
| Detector | RAYONIX MX225HE |
| Wavelength(s) | 1.000 |
| Spacegroup name | H 3 2 |
| Unit cell lengths | 77.499, 77.499, 115.224 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 32.219 - 1.800 |
| R-factor | 0.2152 |
| Rwork | 0.211 |
| R-free | 0.25590 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3w0d |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.064 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((phenix.refine: 1.7.1_743)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 32.220 | 1.900 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.080 | 0.401 |
| Number of reflections | 12564 | |
| <I/σ(I)> | 17.4 | 5.2 |
| Completeness [%] | 99.8 | 100 |
| Redundancy | 9.1 | 8.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4 | 293 | 0.8M Sodium Sulfate, 0.1M Sodium acetate, pH 4.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
