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 |