7UAH
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 | 2020-06-25 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.843, 50.638, 92.688 |
| Unit cell angles | 90.00, 93.20, 90.00 |
Refinement procedure
| Resolution | 48.770 - 1.570 |
| R-factor | 0.1758 |
| Rwork | 0.175 |
| R-free | 0.19170 |
| 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] | 92.544 | 48.767 | 1.650 |
| High resolution limit [Å] | 1.564 | 4.950 | 1.590 |
| Rmerge | 0.037 | 0.886 | |
| Rmeas | 0.096 | 0.040 | 0.958 |
| Rpim | 0.036 | 0.015 | 0.361 |
| Total number of observations | 442577 | ||
| Number of reflections | 63705 | 2126 | 8940 |
| <I/σ(I)> | 12.7 | 16.3 | 0.7 |
| Completeness [%] | 99.5 | 99.9 | 96.6 |
| Redundancy | 6.9 | 6.9 | 6.9 |
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, 10% 1,2-butanediol |
