8EG6
huCaspase-6 in complex with inhibitor 2a
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL45XU |
| Synchrotron site | SPring-8 |
| Beamline | BL45XU |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-04-18 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.00000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 84.580, 60.730, 101.700 |
| Unit cell angles | 90.00, 91.04, 90.00 |
Refinement procedure
| Resolution | 49.380 - 1.820 |
| R-factor | 0.1668 |
| Rwork | 0.165 |
| R-free | 0.20060 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3p4u |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.543 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.7) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 49.380 | 49.330 | 1.850 |
| High resolution limit [Å] | 1.820 | 9.970 | 1.820 |
| Rmerge | 0.100 | 0.036 | 0.951 |
| Rmeas | 0.108 | 0.039 | 1.027 |
| Rpim | 0.041 | 0.015 | 0.384 |
| Total number of observations | 3885 | 31979 | |
| Number of reflections | 92718 | 611 | 4592 |
| <I/σ(I)> | 12.5 | 40 | 2.1 |
| Completeness [%] | 100.0 | 99.1 | 100 |
| Redundancy | 6.8 | 6.4 | 7 |
| CC(1/2) | 0.998 | 0.999 | 0.768 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 291 | 0.1 M TRIS pH 8.5; 12% w/v PEG 6000 |
