5MLS
Thrombin Mutant A190S in complex with (S)-1-(D-phenylalanyl)-N-(3-chlorobenzyl)pyrrolidine-2-carboxamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-2 |
| Synchrotron site | ESRF |
| Beamline | ID23-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-07-13 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.873 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 70.417, 71.597, 73.069 |
| Unit cell angles | 90.00, 100.58, 90.00 |
Refinement procedure
| Resolution | 43.700 - 1.620 |
| R-factor | 0.16 |
| Rwork | 0.160 |
| R-free | 0.18000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| 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] | 43.700 | 1.710 |
| High resolution limit [Å] | 1.620 | 1.620 |
| Number of reflections | 44585 | |
| <I/σ(I)> | 14.3 | 2.8 |
| Completeness [%] | 97.7 | 95.9 |
| Redundancy | 3.8 | 3.7 |
| CC(1/2) | 1.000 | 0.800 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 20 mM Sodium dihydrogen phosphate ph 7.5, 350 mM NaCl, 27% PEG 8000 |
