6ZUU
Crystal structure of Thrombin in complex with compound30
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2010-09-30 |
Detector | MAR scanner 345 mm plate |
Wavelength(s) | 1.54187 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 69.970, 71.300, 71.860 |
Unit cell angles | 90.00, 99.92, 90.00 |
Refinement procedure
Resolution | 43.187 - 1.940 |
R-factor | 0.1662 |
Rwork | 0.164 |
R-free | 0.21200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse |
RMSD bond length | 0.022 |
RMSD bond angle | 2.303 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.15) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 43.187 | 43.187 | 2.030 |
High resolution limit [Å] | 1.939 | 6.090 | 1.939 |
Rmerge | 0.053 | 0.580 | |
Rmeas | 0.133 | 0.063 | 0.690 |
Rpim | 0.071 | 0.034 | 0.372 |
Number of reflections | 23907 | 836 | 2905 |
<I/σ(I)> | 8.1 | 10.9 | 1.3 |
Completeness [%] | 91.0 | 97 | 76.2 |
Redundancy | 3.4 | 3.2 | 3.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 283 | 0.02 M phosphate buffer pH 7.5, 27% PEG 8000, 100 mM NaCl |