2FTL
Crystal structure of trypsin complexed with BPTI at 100K
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | ENRAF-NONIUS FR591 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2002-08-20 |
Detector | NONIUS KAPPA CCD2000 |
Wavelength(s) | 1.5418 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 74.726, 81.906, 124.261 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.000 - 1.620 |
R-factor | 0.2149 |
Rwork | 0.214 |
R-free | 0.22730 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2ptc |
RMSD bond length | 0.005 |
RMSD bond angle | 1.300 |
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 | 1.660 |
High resolution limit [Å] | 1.600 | 1.600 |
Rmerge | 0.050 | 0.241 |
Number of reflections | 50681 | |
<I/σ(I)> | 20.9 | 4.63 |
Completeness [%] | 99.9 | 99.3 |
Redundancy | 10.3 | 4.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | 10 mM calcium chloride, 0.1 M HEPES, 1.8 M ammonium sulfate, 0.02% sodium azide; 20% ethylene glycol added upon harvesting and prior to freezing, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |