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 |