1RHR
CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-3 WITH A CINNAMIC ACID METHYL ESTER INHIBITOR
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU200 |
Temperature [K] | 293 |
Detector technology | AREA DETECTOR |
Collection date | 1999-04-07 |
Detector | SIEMENS |
Wavelength(s) | 1.54178 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 70.600, 98.200, 44.200 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.310 - 3.000 |
Rwork | 0.227 |
R-free | 0.32900 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | protein part of 1pau.pdb |
RMSD bond length | 0.010 |
RMSD bond angle | 1.600 |
Data reduction software | X-GEN |
Data scaling software | SAINT (V. 4.050) |
Phasing software | X-PLOR |
Refinement software | CNX (2002) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 40.310 | 3.108 |
High resolution limit [Å] | 3.000 | 3.000 |
Rmerge | 0.088 | 0.192 |
Number of reflections | 5527 | |
<I/σ(I)> | 4.12 | 1.56 |
Completeness [%] | 84.1 | 75 |
Redundancy | 1.38 | 2.27 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.85 | 293 | 4% PEG-6000, 100 mM MES, 10 mM DTT, 3 mM NaN(3), pH 5.85, VAPOR DIFFUSION, HANGING DROP, temperature 293K |