9G0G
BsCdaA in complex with Compound 7
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2021-07-08 |
| Detector | MAR scanner 300 mm plate |
| Wavelength(s) | 1.5406 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 118.500, 39.230, 67.600 |
| Unit cell angles | 90.00, 94.29, 90.00 |
Refinement procedure
| Resolution | 21.540 - 1.700 |
| R-factor | 0.1751 |
| Rwork | 0.174 |
| R-free | 0.20410 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.778 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 23.740 | 50.000 | 1.800 |
| High resolution limit [Å] | 1.700 | 17.000 | 1.700 |
| Rmerge | 0.053 | 2.386 | 0.614 |
| Rmeas | 0.059 | 2.853 | 0.679 |
| Number of reflections | 32367 | 40 | 4800 |
| <I/σ(I)> | 18.36 | ||
| Completeness [%] | 93.9 | ||
| Redundancy | 5.7 | ||
| CC(1/2) | 0.999 | 0.730 | 0.881 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 100 mM HEPES pH 8.0, 200 mM MgCl2 30% (v/v) PEG400 |
