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 |