3BIV
Human thrombin-in complex with UB-THR11
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU300 |
Temperature [K] | 110 |
Detector technology | IMAGE PLATE |
Collection date | 2005-04-18 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 70.700, 71.500, 72.800 |
Unit cell angles | 90.00, 100.90, 90.00 |
Refinement procedure
Resolution | 20.000 - 1.800 |
R-factor | 0.2076 |
Rwork | 0.208 |
R-free | 0.26390 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1k22 |
RMSD bond length | 0.020 |
RMSD bond angle | 0.040 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | CNS |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.830 |
High resolution limit [Å] | 1.800 | 1.800 |
Number of reflections | 29703 | |
<I/σ(I)> | 16.4 | 6.5 |
Completeness [%] | 81.9 | 99.8 |
Redundancy | 2.3 | 2.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | phosphate buffer, sodium chloride, PEG 8000, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K |