4CIA
Crystal structure of cathepsin A, complexed with compound 1
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-4 |
Synchrotron site | ESRF |
Beamline | ID14-4 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2007-09-11 |
Detector | ADSC CCD |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 90.106, 101.295, 48.077 |
Unit cell angles | 90.00, 101.91, 90.00 |
Refinement procedure
Resolution | 36.110 - 1.980 |
R-factor | 0.17292 |
Rwork | 0.170 |
R-free | 0.23200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4az0 |
RMSD bond length | 0.014 |
RMSD bond angle | 1.706 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 66.250 | 2.070 |
High resolution limit [Å] | 1.970 | 1.970 |
Rmerge | 0.080 | 0.280 |
Number of reflections | 28737 | |
<I/σ(I)> | 11.47 | 4.12 |
Completeness [%] | 96.2 | 73.5 |
Redundancy | 3.7 | 3.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 277 | CATHEPSIN A WAS CRYSTALLIZED USING THE HANGING DROP METHOD: 1 UL OF PROTEIN SOLUTION, CONTAINING 6.5 MG/ML CATHEPSIN A, 25 MM TRIS-HCL (PH 8.0) AND 300 MM NACL, WAS MIXED WITH 1 UL RESERVOIR SOLUTION, CONTAINING 100 MM NAACETATE (PH 4.5), 18-20% PEG400 AND 100 MM CDCL2, AND SET TO EQUILIBRATE AT 4DEG.C. ROD-SHAPED CRYSTALS APPEARED IN ABOUT ONE WEEK. |