4H5W
HSC70 NBD with betaine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-D |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Detector | RIGAKU RAXIS HTC |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 73.453, 77.918, 75.828 |
| Unit cell angles | 90.00, 100.68, 90.00 |
Refinement procedure
| Resolution | 48.000 - 1.940 |
| R-factor | 0.20194 |
| Rwork | 0.199 |
| R-free | 0.25298 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2bup |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.723 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.000 | 2.000 |
| High resolution limit [Å] | 1.940 | 1.940 |
| Rmerge | 0.055 | 0.510 |
| Number of reflections | 56863 | |
| <I/σ(I)> | 14.1 | 2.1 |
| Completeness [%] | 96.3 | 94 |
| Redundancy | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 298 | 0.2 M Ammonium Acetate, 0.1 M Tris, 25% PEG3350, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
