1C5W
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 | 1998-03-22 |
Detector | RIGAKU RAXIS IV++ |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 82.090, 49.740, 66.470 |
Unit cell angles | 90.00, 113.21, 90.00 |
Refinement procedure
Resolution | 7.500 - 1.940 |
R-factor | 0.177 |
Rwork | 0.177 |
R-free | 0.21100 |
Structure solution method | DIFFERENCE FOURIER PLUS REFINEMENT |
Starting model (for MR) | PDB1LMW |
RMSD bond length | 0.017 |
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] | 41.520 | 2.030 |
High resolution limit [Å] | 1.700 | 1.940 |
Rmerge | 0.076 | 0.195 |
<I/σ(I)> | 6.3 | 2.3 |
Completeness [%] | 79.0 | 49.5 |
Redundancy | 2.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6.5 | LMW human uPA/A145 was concentrated to 10 mg/ml and incubated in 50 mM HEPES, 5.0 mM NaCl. pH 7.0, 1.4 mM 4-iodobenzo[b]thiophene-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. |