8F9H
H64A swMb-MeNO adduct
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-07-06 |
| Detector | DECTRIS PILATUS 200K |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 34.856, 29.027, 64.263 |
| Unit cell angles | 90.00, 105.89, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.750 |
| R-factor | 0.1545 |
| Rwork | 0.152 |
| R-free | 0.20100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5ile |
| RMSD bond length | 0.019 |
| RMSD bond angle | 2.060 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.010 | 50.000 | 1.780 |
| High resolution limit [Å] | 1.750 | 4.750 | 1.750 |
| Rmerge | 0.027 | 0.098 | |
| Rmeas | 0.053 | 0.032 | 0.127 |
| Rpim | 0.026 | 0.016 | 0.079 |
| Number of reflections | 12746 | 687 | 562 |
| <I/σ(I)> | 22.97 | ||
| Completeness [%] | 99.4 | 99.7 | 92.9 |
| Redundancy | 3.8 | 3.4 | 2 |
| CC(1/2) | 0.997 | 0.965 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | BATCH MODE | 7.4 | 296.3 | 2.3-2.6 M Ammonium Sulfate, 100 mM Tris-HCl, 1 mm EDTA, pH 7.4 |
