4AOQ
Cationic trypsin in complex with mutated Spinacia oleracea trypsin inhibitor III (SOTI-III) (F14A)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-09-28 |
Detector | MARMOSAIC 225 mm CCD |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 48.510, 68.380, 109.790 |
Unit cell angles | 90.00, 93.25, 90.00 |
Refinement procedure
Resolution | 19.889 - 2.000 |
R-factor | 0.1694 |
Rwork | 0.167 |
R-free | 0.22020 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2xtt |
RMSD bond length | 0.004 |
RMSD bond angle | 0.862 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 2.100 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.140 | 0.450 |
Number of reflections | 48020 | |
<I/σ(I)> | 8.3 | 2.9 |
Completeness [%] | 98.7 | 98.5 |
Redundancy | 3.2 | 3.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 292 | TRYPSIN (SIGMA T1426) WAS DISOLVED IN 1 MM HCL (PH 2.0), 10 MM CACL2, PURIFIED ON A SUPERDEX 75 16/60 COLUMN (BUFFER: 25 MM MES PH 5.5, 50 MM NACL AND 10 MM CACL2). CRYSTALS GREW FROM EQUAL VOLUMES OF TRYPSIN (11.5 MG/ML) INCUBATED WITH LYOPHILIZED SOTI-III F14A (1.5MM) AND PRECIPITANT SOLUTION (0.1M BICINE PH 9, 20% (W/V) PEG 6000) IN HANGING DROP CRYSTALLIZATION PLATES AT 19C. |