2NWN
New Pharmacophore for Serine Protease Inhibition Revealed by Crystal Structure of Human Urokinase-type Plasminogen Activator Complexed with a Cyclic Peptidyl Inhibitor, upain-1
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | BRUKER AXS MICROSTAR |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-03-25 |
| Detector | BRUKER SMART 6000 |
| Wavelength(s) | 1.5418 |
| Spacegroup name | H 3 |
| Unit cell lengths | 120.481, 120.481, 42.117 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 60.240 - 2.150 |
| R-factor | 0.218 |
| Rwork | 0.218 |
| R-free | 0.26100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1f5k |
| RMSD bond length | 0.014 |
| RMSD bond angle | 2.800 |
| Data reduction software | PROTEUM PLUS (PLUS) |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 60.240 | 2.280 |
| High resolution limit [Å] | 2.150 | 2.150 |
| Rmerge | 0.123 | 0.440 |
| Number of reflections | 16947 | |
| <I/σ(I)> | 5.83 | 1.94 |
| Completeness [%] | 99.6 | 99.8 |
| Redundancy | 6.89 | 6.89 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.5 | 298 | 0.05M sodium citrate, 1.95M (NH4)2SO4, 0.05% NaN3, 5% PEG 400, pH 4.50, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
