2D1J
Factor Xa in complex with the inhibitor 2-[[4-[(5-chloroindol-2-yl)sulfonyl]piperazin-1-yl] carbonyl]thieno[3,2-b]pyridine n-oxide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU200 |
Temperature [K] | 300 |
Detector technology | IMAGE PLATE |
Collection date | 2000-04-01 |
Detector | RIGAKU RAXIS IIC |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 57.078, 73.122, 79.949 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 25.000 - 2.200 |
R-factor | 0.18799 |
Rwork | 0.186 |
R-free | 0.23219 |
Structure solution method | RIGID BODY REFINEMENT |
Starting model (for MR) | 1fax |
RMSD bond length | 0.019 |
RMSD bond angle | 1.953 |
Data reduction software | d*TREK |
Data scaling software | d*TREK |
Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 33.250 | 2.280 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.055 | 0.305 |
Number of reflections | 17081 | |
<I/σ(I)> | 14.6 | 4.2 |
Completeness [%] | 97.3 | 95.8 |
Redundancy | 3.57 | 3.62 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SEEDING | 5 | 293 | pH 5.00, VAPOR DIFFUSION, SEEDING, temperature 293K |