9VWT
The catalytic domain of human plasma kallikrein with peptide inhibitor 070
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U |
| Synchrotron site | SSRF |
| Beamline | BL17U |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-12-20 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 65 |
| Unit cell lengths | 91.037, 91.037, 57.480 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 32.530 - 1.770 |
| R-factor | 0.18514 |
| Rwork | 0.184 |
| R-free | 0.20992 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.848 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0430) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.830 |
| High resolution limit [Å] | 1.770 | 1.770 |
| Rmeas | 0.117 | 0.443 |
| Number of reflections | 26165 | 2610 |
| <I/σ(I)> | 17.34 | 11.49 |
| Completeness [%] | 98.9 | 100 |
| Redundancy | 7.4 | 7.5 |
| CC(1/2) | 0.985 | 0.949 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 | PEG 3350, TRIS-HCL, (NH4)2SO4 |
