3U8T
Human thrombin complexed with D-Phe-Pro-D-Arg-Cys
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-1 |
Synchrotron site | ESRF |
Beamline | ID14-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-11-14 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 0.934 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.800, 77.100, 83.430 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 34.995 - 1.861 |
R-factor | 0.1551 |
Rwork | 0.153 |
R-free | 0.19500 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.018 |
RMSD bond angle | 1.742 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.15) |
Phasing software | PHASER (2.1.4) |
Refinement software | PHENIX (1.7.2_869) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 34.995 | 34.995 | 1.960 |
High resolution limit [Å] | 1.861 | 5.890 | 1.860 |
Rmerge | 0.060 | 0.181 | |
Number of reflections | 28722 | ||
<I/σ(I)> | 16 | 8.6 | 4.1 |
Completeness [%] | 99.9 | 97.9 | 100 |
Redundancy | 5.8 | 4.9 | 5.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 50mM Tris, 50mM Bicine, 30mM NaF, 30mM NaBr, 30mM NaI, 11.5% MPD, 11.5% PEG-1000, 11.5% PEG-3350, VAPOR DIFFUSION, SITTING DROP, temperature 293K, pH 8.5 |