4AQH
Plasminogen activator inhibitor type-1 in complex with the inhibitor AZ3976
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-2 |
Synchrotron site | ESRF |
Beamline | ID23-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-06-11 |
Detector | MARMOSAIC 225 mm CCD |
Spacegroup name | P 31 |
Unit cell lengths | 119.399, 119.399, 99.691 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 60.010 - 2.400 |
R-factor | 0.15867 |
Rwork | 0.157 |
R-free | 0.18138 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1dvn |
RMSD bond length | 0.014 |
RMSD bond angle | 1.485 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.5.0066) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.900 | 2.460 |
High resolution limit [Å] | 2.400 | 2.400 |
Rmerge | 0.100 | 0.700 |
Number of reflections | 62179 | |
<I/σ(I)> | 16 | 2.4 |
Completeness [%] | 100.0 | 100 |
Redundancy | 5.9 | 5.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | PAI-1 WAS CONCENTRATED TO ABOUT 4 G/L IN A BUFFER CONTAINING 10 MM SODIUM ACETATE PH 5.6, 150 MM SODIUM CHLORIDE AND 1 MM EDTA. AZ3976 WAS DISSOLVED IN DEUTERATED DMSO AND ADDED TO THE PROTEIN SAMPLE TO A FINAL CONCENTRATION OF 0.3 MM. CRYSTALS WERE OBTAINED BY THE HANGING DROP VAPOR DIFFUSION TECHNIQUE: 2.5 UL PROTEIN SAMPLE WAS MIXED WITH 1 UL OF A WELL SOLUTION CONTAINING 2.0 M SODIUM CHLORIDE, 100 MM BIS-TRIS PH 6.8 |