1C5Y
STRUCTURAL BASIS FOR SELECTIVITY OF A SMALL MOLECULE, S1-BINDING, SUB-MICROMOLAR INHIBITOR OF UROKINASE TYPE PLASMINOGEN ACTIVATOR
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Temperature [K] | 298 |
Detector technology | IMAGE PLATE |
Collection date | 1999-07-28 |
Detector | RIGAKU RAXIS IV++ |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 82.070, 49.570, 66.320 |
Unit cell angles | 90.00, 113.20, 90.00 |
Refinement procedure
Resolution | 7.500 - 1.650 |
R-factor | 0.203 * |
Rwork | 0.200 |
R-free | 0.24600 |
Structure solution method | DIFFERENCE FOURIER PLUS REFINEMENT |
Starting model (for MR) | PDB1LMW |
RMSD bond length | 0.018 |
RMSD bond angle | 4.100 |
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] | 31.260 | 1.720 |
High resolution limit [Å] | 1.440 | 1.650 |
Rmerge | 0.087 | 0.255 |
<I/σ(I)> | 7.2 | 1.5 |
Completeness [%] | 68.0 | 32.1 |
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 thieno[2,3-b]pyridine-2-carboxamidine 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) |