1RHU
CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-3 WITH A 5,6,7 TRICYCLIC PEPTIDOMIMETIC INHIBITOR
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU200 |
Temperature [K] | 293 |
Detector technology | AREA DETECTOR |
Collection date | 1999-04-03 |
Detector | SIEMENS |
Wavelength(s) | 1.54178 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 69.500, 98.000, 44.000 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.000 - 2.510 |
Rwork | 0.166 |
R-free | 0.21200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | Protein part of 1PAU.pdb |
RMSD bond length | 0.007 |
RMSD bond angle | 1.500 |
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] | 49.000 | 2.603 |
High resolution limit [Å] | 2.513 | 2.513 |
Rmerge | 0.057 | 0.193 |
Number of reflections | 9500 | |
<I/σ(I)> | 22.17 | 4.34 |
Completeness [%] | 88.0 | 25 |
Redundancy | 3.085 | 1.408 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 3.6 | 293 | 0.5% PEG-6000, 100 mM citrate, 3 mM NaN(3), pH 3.60, VAPOR DIFFUSION, HANGING DROP, temperature 293K |