5LH4
Trypsin inhibitors for the treatment of pancreatitis - cpd 1
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2007-12-14 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.99184 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 54.585, 58.235, 66.666 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.060 - 1.370 |
R-factor | 0.1537 |
Rwork | 0.152 |
R-free | 0.17890 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | inhouse |
RMSD bond length | 0.010 |
RMSD bond angle | 1.200 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | BUSTER (2.9.6) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 66.680 |
High resolution limit [Å] | 1.370 |
Number of reflections | 42363 |
<I/σ(I)> | 19.34 |
Completeness [%] | 93.4 |
Redundancy | 5.76 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 7.5 | 298 | Crystallization Reservoir Solution: 25 % PEG3350, 0.2 M LISO4, 100 MM HEPES PH 7.5 Crystallization Protein Solution: 100 MG/ML IN 50MM TRIS PH 7.5, 150MM NACL, 5 MM CACL2. Complex Formation Method = Soaking Crystallization Protocol = equal volumes (2ul+2um) Crystallization Method = Vapor diffusion - Hanging drop Cryo Protocol: prior to data collection the crystal was plunged into liquid nitrogen. |