7THS
Macrocyclic plasmin inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2020-07-22 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.723, 50.598, 92.757 |
| Unit cell angles | 90.00, 93.04, 90.00 |
Refinement procedure
| Resolution | 46.310 - 1.800 |
| R-factor | 0.1863 |
| Rwork | 0.185 |
| R-free | 0.20800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5ugg |
| Data reduction software | XDS |
| Data scaling software | SCALA (3.3.22) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 92.627 | 48.655 | 1.900 |
| High resolution limit [Å] | 1.800 | 5.690 | 1.800 |
| Rmerge | 0.050 | 0.853 | |
| Rmeas | 0.162 | 0.056 | 0.949 |
| Rpim | 0.068 | 0.023 | 0.410 |
| Total number of observations | 227640 | 7578 | 31542 |
| Number of reflections | 42073 | 1408 | 6083 |
| <I/σ(I)> | 8.7 | 21.1 | 2.3 |
| Completeness [%] | 100.0 | 99.9 | 100 |
| Redundancy | 5.4 | 5.4 | 5.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 293 | 13-18% PEG 4000, 150 mM Ammonium sulfate, 100 mM MES |
