5A2M
Thrombin Inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.2 |
| Synchrotron site | BESSY |
| Beamline | 14.2 |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Collection date | 2012-04-24 |
| Detector | RAYONIX MX-225 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 70.114, 71.242, 72.368 |
| Unit cell angles | 90.00, 100.13, 90.00 |
Refinement procedure
| Resolution | 35.620 - 1.400 |
| R-factor | 0.1377 |
| Rwork | 0.137 |
| R-free | 0.15940 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4ue7 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.269 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 35.630 | 1.450 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Rmerge | 0.040 | 0.520 |
| Number of reflections | 68384 | |
| <I/σ(I)> | 19.06 | 2.6 |
| Completeness [%] | 99.1 | 98.3 |
| Redundancy | 3.4 | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | SEE MATERIALS&METHODS OF PUBLICATION, pH 7.5 |
