3RMN
Human Thrombin in complex with MI341
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.2 |
Synchrotron site | BESSY |
Beamline | 14.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-12-12 |
Detector | RAYONIX MX-225 |
Wavelength(s) | 0.91841 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 69.900, 71.100, 72.900 |
Unit cell angles | 90.00, 100.60, 90.00 |
Refinement procedure
Resolution | 34.354 - 1.780 |
R-factor | 0.1559 |
Rwork | 0.154 |
R-free | 0.18520 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1h8d |
RMSD bond length | 0.008 |
RMSD bond angle | 1.055 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX ((phenix.refine: 1.6.4_486)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.810 |
High resolution limit [Å] | 1.780 | 1.780 |
Number of reflections | 32972 | |
<I/σ(I)> | 14.2 | 2.1 |
Completeness [%] | 97.9 | 99.4 |
Redundancy | 3 | 2.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277.15 | 15% PEG 8000, 20mM sodium phosphate, 175mM sodium chloride, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277.15K |