6W4N
Co-crystal structure of Pd_dinase with probe glycine-propargylglycine-AOMK
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL12-2 |
| Synchrotron site | SSRL |
| Beamline | BL12-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-06-12 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97946 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 105.113, 138.613, 220.130 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.143 - 2.623 |
| R-factor | 0.2086 |
| Rwork | 0.207 |
| R-free | 0.22910 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3pw3 |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.800 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.670 |
| High resolution limit [Å] | 2.620 | 7.110 | 2.620 |
| Rmerge | 0.124 | 0.040 | 0.764 |
| Rmeas | 0.133 | 0.043 | 0.820 |
| Rpim | 0.048 | 0.016 | 0.293 |
| Total number of observations | 707012 | ||
| Number of reflections | 96251 | 5052 | 4728 |
| <I/σ(I)> | 5.5 | ||
| Completeness [%] | 99.4 | 97.5 | 99.6 |
| Redundancy | 7.3 | 7 | 7.5 |
| CC(1/2) | 0.999 | 0.724 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.2 M K/Na Tartrate, 15% PEG3350, 1 mM ZnCl2 |
