6KBR
Crystal structure of Human KLK4 and SPINK2 derived KLK4 inhibitor complex
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE AR-NE3A |
| Synchrotron site | Photon Factory |
| Beamline | AR-NE3A |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-04-26 |
| Detector | DECTRIS PILATUS 2M-F |
| Wavelength(s) | 1 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 145.208, 41.620, 43.590 |
| Unit cell angles | 90.00, 91.58, 90.00 |
Refinement procedure
| Resolution | 72.577 - 2.000 |
| R-factor | 0.18747 |
| Rwork | 0.185 |
| R-free | 0.22584 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2bdg |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.977 |
| Data reduction software | iMOSFLM |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 72.577 | 1.940 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.099 | 0.245 |
| Number of reflections | 20687 | 1283 |
| <I/σ(I)> | 8.8 | |
| Completeness [%] | 99.6 | |
| Redundancy | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | Lithium chloride, polyethylene glycol 3350 |
