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 |