4D06
Bacterial chalcone isomerase complexed with naringenin
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-06-06 |
Detector | DECTRIS PILATUS 6M |
Spacegroup name | I 21 21 21 |
Unit cell lengths | 181.165, 187.991, 196.221 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.180 - 2.000 |
R-factor | 0.14136 |
Rwork | 0.140 |
R-free | 0.16277 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4c9s |
RMSD bond length | 0.019 |
RMSD bond angle | 1.938 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.120 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.120 | 0.620 |
Number of reflections | 436945 | |
<I/σ(I)> | 8.94 | 1.9 |
Completeness [%] | 99.5 | 98.4 |
Redundancy | 3.5 | 3.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 7.5 | 0.1 M HEPES PH 7.5, 0.2 M SODIUM CHLORIDE, 1.6 M AMMONIUM SULFATE, 380 MIKROM NARINGENIN CHALCONE DISSOLVED IN ETHANOL |