6T89
Thrombin in complex with (S)-N-(tert-butyl)-4-(3-(3-carbamimidoylphenyl)-2-((2',4'-dimethoxy-[1,1'-biphenyl])-3-sulfonamido)propanoyl)piperazine-1-carboxamide (MI-498)
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 | IMAGE PLATE |
Collection date | 2018-05-17 |
Detector | MAR scanner 345 mm plate |
Wavelength(s) | 0.9184 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 71.914, 71.829, 72.158 |
Unit cell angles | 90.00, 100.95, 90.00 |
Refinement procedure
Resolution | 35.422 - 2.000 |
R-factor | 0.1741 |
Rwork | 0.172 |
R-free | 0.21520 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1h8d |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX (1.16_3549) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 43.950 | 2.120 |
High resolution limit [Å] | 2.000 | 2.000 |
Number of reflections | 24300 | 3865 |
<I/σ(I)> | 8.24 | 2.09 |
Completeness [%] | 98.7 | 97.2 |
Redundancy | 3.5 | 3.6 |
CC(1/2) | 0.990 | 0.780 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 277 | 20 mM sodium dihydrogen phosphate ph 7.5 350 mM NaCl 27 % PEG 8000 |