7KSC
Crystal structure of Pun g 1.0101
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2017-08-12 |
| Detector | RAYONIX MX300-HS |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 29.522, 89.424, 58.940 |
| Unit cell angles | 90.00, 102.79, 90.00 |
Refinement procedure
| Resolution | 35.320 - 2.400 |
| R-factor | 0.2064 |
| Rwork | 0.204 |
| R-free | 0.25190 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5tvi |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.483 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.440 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rmeas | 0.220 | 0.511 |
| Rpim | 0.124 | 0.316 |
| Number of reflections | 10593 | 548 |
| <I/σ(I)> | 6.6 | 2.3 |
| Completeness [%] | 90.6 | 90.4 |
| Redundancy | 2.8 | 2 |
| CC(1/2) | 0.751 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 4.6 | 298 | 0.1 M sodium acetate, pH 4.6 and 2.0 M ammonium sulfate |
