4Y11
Trypsin in complex with with BPTI mutant (2S)-2-amino-4,4,4-trifluorobutanoic acid
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 | 2013-07-03 |
| Detector | RAYONIX MX-225 |
| Wavelength(s) | 0.91841 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 74.971, 82.102, 123.578 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 36.102 - 1.300 |
| R-factor | 0.135 |
| Rwork | 0.134 |
| R-free | 0.15600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.583 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Refinement software | PHENIX ((phenix.refine: 1.9_1692)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.380 |
| High resolution limit [Å] | 1.300 | 1.300 |
| Rmerge | 0.046 | 0.799 |
| Number of reflections | 93017 | |
| <I/σ(I)> | 16.8 | 1.9 |
| Completeness [%] | 99.3 | 97.9 |
| Redundancy | 4.4 | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 291 | 1.8 to 2.2 M ammonium sulfate |
