7CXZ
crystal structure of pco2
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 | 2020-07-20 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9792 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 91.073, 46.820, 56.126 |
| Unit cell angles | 90.00, 100.94, 90.00 |
Refinement procedure
| Resolution | 25.143 - 1.561 |
| R-factor | 0.1588 |
| Rwork | 0.157 |
| R-free | 0.18540 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7chi |
| 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 | 1.590 |
| High resolution limit [Å] | 1.560 | 1.560 |
| Rmerge | 0.053 | 0.194 |
| Number of reflections | 46618 | 1624 |
| <I/σ(I)> | 31.9 | 8.6 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 6.7 | 6.1 |
| CC(1/2) | 0.999 | 0.968 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291.1 | 0.2M Sodium acetate trihydrate, 0.1M Tris hydrochloride pH8.5, 30%w/v PEG 4000 |
