8F9I
H64A swMb-EtNO adduct
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 200 |
| Detector technology | PIXEL |
| Collection date | 2018-08-01 |
| Detector | DECTRIS PILATUS 200K |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 41.825, 76.772, 50.529 |
| Unit cell angles | 90.00, 103.80, 90.00 |
Refinement procedure
| Resolution | 41.380 - 1.800 |
| R-factor | 0.1776 |
| Rwork | 0.175 |
| R-free | 0.22720 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5ile |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.644 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.830 |
| High resolution limit [Å] | 1.800 | 4.880 | 1.800 |
| Rmerge | 0.074 | 0.042 | 0.361 |
| Rmeas | 0.079 | 0.045 | 0.419 |
| Rpim | 0.027 | 0.016 | 0.208 |
| Total number of observations | 218057 | ||
| Number of reflections | 27916 | 1487 | 1243 |
| <I/σ(I)> | 11.7 | ||
| Completeness [%] | 97.0 | 99.9 | 87.5 |
| Redundancy | 7.8 | 7.9 | 3.7 |
| CC(1/2) | 0.998 | 0.905 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | BATCH MODE | 298 | 2.3-2.6 Ammonium Sulfate, 100 mM Tris-HCl, 1 mm EDTA, pH 7.4 |
