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 |