4MTB
Bovine trypsin in complex with small molecule inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.2 |
Synchrotron site | BESSY |
Beamline | 14.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-07-18 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.91841 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 54.959, 54.959, 108.059 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 35.715 - 1.220 |
R-factor | 0.1368 |
Rwork | 0.135 |
R-free | 0.16400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2ZFS PDB ENTRY |
RMSD bond length | 0.009 |
RMSD bond angle | 1.390 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX ((phenix.refine: 1.8.3_1479)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 40.000 | 1.240 |
High resolution limit [Å] | 1.220 | 1.220 |
Number of reflections | 54536 | |
<I/σ(I)> | 29.7 | 2.7 |
Completeness [%] | 95.5 | 93.8 |
Redundancy | 5 | 4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 289 | 0.1M Ammonium phosphate, 20% PEG 8000, 0.1 M Imidazol, 0.1% Sodium azide, 10 mM Calcium chloride, VAPOR DIFFUSION, HANGING DROP, temperature 289K |