4CIB
crystal structure of cathepsin a, complexed with compound 2
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-1 |
Synchrotron site | ESRF |
Beamline | ID14-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2007-08-29 |
Detector | ADSC CCD |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 89.649, 102.527, 49.395 |
Unit cell angles | 90.00, 100.94, 90.00 |
Refinement procedure
Resolution | 44.020 - 1.890 |
R-factor | 0.14484 |
Rwork | 0.141 |
R-free | 0.21073 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4az0 |
RMSD bond length | 0.013 |
RMSD bond angle | 1.409 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 66.740 | 1.940 |
High resolution limit [Å] | 1.890 | 1.890 |
Rmerge | 0.080 | 0.350 |
Number of reflections | 35026 | |
<I/σ(I)> | 14.12 | 3.76 |
Completeness [%] | 99.9 | 100 |
Redundancy | 3.8 | 3.8 |
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. |