2PW8
Crystal structure of sulfo-hirudin complexed to thrombin
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.1 |
Synchrotron site | ALS |
Beamline | 5.0.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2007-04-07 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 1.00 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 54.074, 103.567, 139.184 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.950 - 1.840 |
R-factor | 0.177 |
Rwork | 0.175 |
R-free | 0.23300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4htc |
RMSD bond length | 0.016 |
RMSD bond angle | 1.643 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | AMoRE |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.950 | 1.910 |
High resolution limit [Å] | 1.840 | 1.840 |
Number of reflections | 32851 | |
<I/σ(I)> | 282 | 10.5 |
Completeness [%] | 95.8 | 94.6 |
Redundancy | 4.6 | 3.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 298 | 0.1M Tris, 20% PEG2K, 0.01M Nickel Chloride. , pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |