8F9J
H64A swMb-PrNO 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 | 2017-09-15 |
Detector | DECTRIS PILATUS 200K |
Wavelength(s) | 1.5418 |
Spacegroup name | P 6 |
Unit cell lengths | 90.590, 90.590, 45.376 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 50.000 - 1.750 |
R-factor | 0.1657 |
Rwork | 0.164 |
R-free | 0.19180 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5ile |
RMSD bond length | 0.015 |
RMSD bond angle | 1.922 |
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 | 1.780 |
High resolution limit [Å] | 1.750 | 4.750 | 1.750 |
Rmerge | 0.052 | 0.038 | 0.123 |
Rmeas | 0.057 | 0.043 | 0.148 |
Rpim | 0.024 | 0.019 | 0.080 |
Total number of observations | 107327 | ||
Number of reflections | 21393 | 1139 | 967 |
<I/σ(I)> | 11.8 | ||
Completeness [%] | 98.8 | 99.7 | 88.6 |
Redundancy | 5 | 4.4 | 2.8 |
CC(1/2) | 0.999 | 0.977 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | BATCH MODE | 298 | 2.3-2.6 M Ammonium Sulfate, 100 mM Tris-HCl, 1 mm EDTA, pH 7.4 |