3P4U
Crystal structure of active caspase-6 in complex with Ac-VEID-CHO inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | CCD |
Detector | RIGAKU SATURN 944 |
Wavelength(s) | 1.54 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 55.455, 89.500, 61.245 |
Unit cell angles | 90.00, 111.73, 90.00 |
Refinement procedure
Resolution | 19.900 - 1.900 |
R-factor | 0.1514 |
Rwork | 0.150 |
R-free | 0.18540 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.050 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.16) |
Phasing software | MOLREP |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 19.904 | 19.904 | 2.000 |
High resolution limit [Å] | 1.900 | 6.010 | 1.900 |
Rmerge | 0.056 | 0.313 | |
Total number of observations | 9908 | 19481 | |
Number of reflections | 40267 | ||
<I/σ(I)> | 13.6 | 10.1 | 2.4 |
Completeness [%] | 92.1 | 96.6 | 68.7 |
Redundancy | 6 | 7.2 | 4.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 293 | 0.05 M calcium acetate, 0.1 M sodium cacodylate pH 5.5 and 12% PEG 8000, VAPOR DIFFUSION, HANGING DROP, temperature 293K |