1C5Z
STRUCTURAL BASIS FOR SELECTIVITY OF A SMALL MOLECULE, S1-BINDING, SUB-MICROMOLAR INHIBITOR OF UROKINASE TYPE PLASMINOGEN ACTIVATOR
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Temperature [K] | 298 |
Detector technology | IMAGE PLATE |
Collection date | 1999-05-12 |
Detector | RIGAKU RAXIS IV++ |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 82.780, 49.050, 66.850 |
Unit cell angles | 90.00, 113.68, 90.00 |
Refinement procedure
Resolution | 7.500 - 1.850 |
R-factor | 0.189 * |
Rwork | 0.185 |
R-free | 0.23700 |
Structure solution method | DIFFERENCE FOURIER PLUS REFINEMENT |
Starting model (for MR) | PDB1LMW |
RMSD bond length | 0.018 |
RMSD bond angle | 4.000 |
Data reduction software | bioteX ((MSC)) |
Data scaling software | bioteX |
Phasing software | X-PLOR (3.1) |
Refinement software | X-PLOR (3.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 38.250 | 1.930 |
High resolution limit [Å] | 1.480 | 1.850 |
Rmerge | 0.093 | 0.210 |
<I/σ(I)> | 4.5 | 2 |
Completeness [%] | 64.0 | 31 |
Redundancy | 1.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | Vapor diffusion, hanging drop * | 7.4 * | LMW human uPA/A145 was concentrated to 10 mg/ml and incubated in 50 mM HEPES, 5.0 mM NaCl. pH 7.0, 5.0 mM benzamidne for 15 min on ice. The complex was crystallized by vapor diffusion in hanging drops containing equal volumes of protein-inhibitor solution (0.28 mM uPA/A145, 1.4 mM inhibitor) and well solution (20 % 2-propanol, 20 % PEG 4K, 100 mM sodium citrate, pH 6.5) sealed over the well. |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | drop | protein | 0.28 (mM) | |
2 | 1 | drop | inhibitor | 1.4 (mM) | |
3 | 1 | reservoir | 2-propanol | 20 (%) | |
4 | 1 | reservoir | PEG4000 | 20 (%) | |
5 | 1 | reservoir | sodium citrate | 100 (mM) |