2FI3
Crystal structure of a BPTI variant (Cys14->Ser, Cys38->Ser) in complex with trypsin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | ENRAF-NONIUS FR591 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2004-10-23 |
| Detector | NONIUS KAPPA CCD2000 |
| Wavelength(s) | 1.5418 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 74.744, 81.748, 124.274 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.580 |
| R-factor | 0.2044 |
| Rwork | 0.203 |
| R-free | 0.21770 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2ptc |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.320 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.620 |
| High resolution limit [Å] | 1.560 | 1.560 |
| Rmerge | 0.043 | 0.186 |
| Number of reflections | 53322 | |
| <I/σ(I)> | 20.4 | 3.8 |
| Completeness [%] | 98.6 | 86.7 |
| Redundancy | 8 | 2.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 296 | 1.75 M ammonium sulfate, 0.1 M HEPES, 0.02% sodium azide, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 296K |
