8B7R
Bacterial chalcone isomerase with taxifolin chalcone
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.2 |
Synchrotron site | BESSY |
Beamline | 14.2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-11-13 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9184 |
Spacegroup name | I 21 21 21 |
Unit cell lengths | 173.823, 193.154, 205.288 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.290 - 2.150 |
R-factor | 0.1635 |
Rwork | 0.163 |
R-free | 0.18970 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4d06 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.536 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0352) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.820 | 2.250 |
High resolution limit [Å] | 2.130 | 2.130 |
Rmeas | 0.188 | 1.100 |
Number of reflections | 191642 | 30350 |
<I/σ(I)> | 10.74 | 1.93 |
Completeness [%] | 99.5 | 98.3 |
Redundancy | 7.56 | 7.56 |
CC(1/2) | 1.000 | 0.330 |
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 1.8 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) |