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 |