6ZUG
Crystal Structure of Thrombin in complex with compound10
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2006-02-07 |
Detector | MAR scanner 300 mm plate |
Wavelength(s) | 1.541870 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 70.151, 71.058, 72.316 |
Unit cell angles | 90.00, 100.27, 90.00 |
Refinement procedure
Resolution | 31.780 - 1.800 |
R-factor | 0.171 |
Rwork | 0.169 |
R-free | 0.21170 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse |
RMSD bond length | 0.016 |
RMSD bond angle | 2.566 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.2.5) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 31.780 | 31.782 | 1.900 |
High resolution limit [Å] | 1.800 | 5.690 | 1.800 |
Rmerge | 0.049 | 0.037 | 0.196 |
Rmeas | 0.059 | 0.046 | 0.238 |
Total number of observations | 3040 | 12782 | |
Number of reflections | 30046 | 1022 | 4154 |
<I/σ(I)> | 17.4 | 30.9 | 6.1 |
Completeness [%] | 92.9 | 96.4 | 88.4 |
Redundancy | 3.1 | 3 | 3.1 |
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 |