6JYQ
Crystal structure of uPA_H99Y in complex with 3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(furan-2-yl)pyrazine-2-carboxamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U |
| Synchrotron site | SSRF |
| Beamline | BL17U |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-12-08 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1 |
| Spacegroup name | H 3 |
| Unit cell lengths | 121.121, 121.121, 42.071 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 28.870 - 1.750 |
| R-factor | 0.229 |
| Rwork | 0.227 |
| R-free | 0.26300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4dva |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.192 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 60.000 | 1.780 |
| High resolution limit [Å] | 1.750 | 1.750 |
| Rmerge | 0.053 | 0.652 |
| Number of reflections | 23006 | 1161 |
| <I/σ(I)> | 37.8 | |
| Completeness [%] | 99.1 | |
| Redundancy | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 | 0.05M sodium citrate at pH 4.6, 1.95M (NH4)2SO4, 0.03% NaN3, 5% PEG 400 |
