10LR
N-Alkyl & N-Aryl Aminopyrazole Spirocarbamates: A Two-Pronged Lead Optimization Strategy to Identify Orally Bioavailable PlasmaKallikrein Inhibitors complex with Compound 4 ((3'R)-1'-(5-amino-1-benzyl-1H-pyrazole-4-carbonyl)-6-chloro-5-fluorospiro[[3,1]benzoxazine-4,3'-piperidin]-2(1H)-one)
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-02-01 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.00000 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 65.558, 77.963, 47.571 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 16.950 - 1.583 |
| R-factor | 0.2145 |
| Rwork | 0.212 |
| R-free | 0.26100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Data reduction software | autoPROC (1.1.7) |
| Data scaling software | autoPROC (1.1.7) |
| Phasing software | MOLREP (11.6.02) |
| Refinement software | autoBUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.571 | 1.779 |
| High resolution limit [Å] | 1.582 | 1.582 |
| Rmerge | 0.099 | 1.169 |
| Number of reflections | 21890 | 1094 |
| <I/σ(I)> | 10.4 | |
| Completeness [%] | 93.7 | |
| Redundancy | 6.4 | |
| CC(1/2) | 0.998 | 0.602 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 295 | 0.1 M HEPES, pH 7.0, 10-12% PEG8000 |
