7CHJ
crystal structure of pco4
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL18U1 |
| Synchrotron site | SSRF |
| Beamline | BL18U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-06-19 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9792 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 56.618, 51.701, 82.064 |
| Unit cell angles | 90.00, 108.06, 90.00 |
Refinement procedure
| Resolution | 31.141 - 2.440 |
| R-factor | 0.2114 |
| Rwork | 0.205 |
| R-free | 0.26620 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.14_3260) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.540 |
| High resolution limit [Å] | 2.440 | 2.450 |
| Rmerge | 0.119 | 0.344 |
| Number of reflections | 26972 | 1580 |
| <I/σ(I)> | 14.2 | 4 |
| Completeness [%] | 99.2 | |
| Redundancy | 6.4 | |
| CC(1/2) | 0.993 | 0.941 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291.1 | 20% w/v PEG 3350, 0.2M Ammonium acetate, 0.1M Sodium citrate tribasic dihydrate pH5.0 |
