2FI4
Crystal structure of a BPTI variant (Cys14->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 | 2005-01-01 |
| Detector | NONIUS KAPPA CCD2000 |
| Wavelength(s) | 1.5418 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 74.783, 82.435, 123.965 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.580 |
| R-factor | 0.2186 |
| Rwork | 0.217 |
| R-free | 0.23470 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2fi3 |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.340 |
| 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] | 50.000 | 1.640 |
| High resolution limit [Å] | 1.580 | 1.580 |
| Rmerge | 0.048 | 0.247 |
| Number of reflections | 51888 | |
| <I/σ(I)> | 20.6 | 4.4 |
| Completeness [%] | 98.5 | 90.9 |
| Redundancy | 7.7 | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 296 | 2 M ammonium sulfate, 0.1 M HEPES, 0.02% sodium azide , pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 296K |
