4JR0
Human procaspase-3 bound to Ac-DEVD-CMK
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.3.1 |
| Synchrotron site | ALS |
| Beamline | 8.3.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-06-02 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.116 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 65.988, 84.751, 96.641 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.320 - 1.796 |
| R-factor | 0.1643 |
| Rwork | 0.163 |
| R-free | 0.19450 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2dko |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.245 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER (2.3.0) |
| Refinement software | PHENIX (1.8.1_1168) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.860 |
| High resolution limit [Å] | 1.796 | 3.880 | 1.796 |
| Rmerge | 0.059 | 0.032 | 0.618 |
| Number of reflections | 51104 | ||
| <I/σ(I)> | 18.8 | 2.2 | |
| Completeness [%] | 99.6 | 99.7 | 99 |
| Redundancy | 4.3 | 7.3 | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 291 | 10 mM Tris, pH 8.0, 10 mM DTT, 50 mM sodium chloride, 10% PEG3350, 250 mM calcium chloride, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
