6FJT
4-chloro-benzamidine in complex with thrombin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-11-24 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9184 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 70.200, 71.319, 72.435 |
| Unit cell angles | 90.00, 100.31, 90.00 |
Refinement procedure
| Resolution | 38.465 - 1.270 |
| R-factor | 0.1339 |
| Rwork | 0.133 |
| R-free | 0.15090 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4ue7 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.153 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 38.465 | 1.350 |
| High resolution limit [Å] | 1.270 | 1.270 |
| Rmeas | 0.038 | 0.614 |
| Number of reflections | 90635 | 14500 |
| <I/σ(I)> | 17.4 | 2.1 |
| Completeness [%] | 97.9 | 97.1 |
| Redundancy | 3 | 2.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 278 | 20 mM NaH2PO4, pH 7.5 350 mM NaCl 2mM benzamidine at a concentration of 10 mg/mL thrombin |
