3Q3K
Factor Xa in complex with a phenylenediamine derivative
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PHOTON FACTORY BEAMLINE BL-6B |
Synchrotron site | Photon Factory |
Beamline | BL-6B |
Temperature [K] | 298 |
Detector technology | DIFFRACTOMETER |
Collection date | 1999-06-24 |
Detector | WEISSENBERG |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 57.073, 73.202, 79.520 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 25.000 - 2.000 |
R-factor | 0.19915 |
Rwork | 0.198 |
R-free | 0.21628 |
Structure solution method | rigid body refinement |
Starting model (for MR) | 3iit |
RMSD bond length | 0.009 |
RMSD bond angle | 1.227 |
Data reduction software | PROCESS |
Data scaling software | PROCESS |
Phasing software | REFMAC (5.5.0102) |
Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 79.500 | 2.060 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.047 | 0.295 |
Number of reflections | 19561 | |
<I/σ(I)> | 23.8 | 3.09 |
Completeness [%] | 83.8 | 63.6 |
Redundancy | 4.88 | 4.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5 | 293 | macro-seeding, soak at pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K |