8B7Z
Bacterial chalcone isomerase H33A with taxifolin
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-05-27 |
Detector | RIGAKU SATURN 92 |
Wavelength(s) | 1.5418 |
Spacegroup name | I 21 21 21 |
Unit cell lengths | 186.359, 204.683, 561.904 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 33.955 - 3.000 |
Rwork | 0.249 |
R-free | 0.26810 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4d06 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.498 |
Data reduction software | CrystalClear |
Data scaling software | d*TREK |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0352) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 33.960 | 3.050 |
High resolution limit [Å] | 2.950 | 2.950 |
Rmeas | 0.289 | 0.760 |
Number of reflections | 222025 | 21202 |
<I/σ(I)> | 3.92 | |
Completeness [%] | 98.8 | 95.1 |
Redundancy | 3.92 | 3.06 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 6.8 mg/ml CHI 50 mM Na phosphate, pH 6.8. Precipitant 1.5 M (NH4)2SO4, 0.2 M NaCl, 0.1 M HEPES pH 7.5. Soaking for 10 min in 2.5 mM taxifolin (2.5% ethanol) |