7WAR
SbSOMT in complex with pinostilbene and nicotinamide adenine dinucleotide(NAD+)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL19U1 |
Synchrotron site | SSRF |
Beamline | BL19U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-02-02 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.9784 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 96.700, 96.700, 166.900 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 19.712 - 2.101 |
Rwork | 0.171 |
R-free | 0.20250 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7vb8 |
RMSD bond length | 0.014 |
RMSD bond angle | 2.023 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0352) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 19.712 | 2.140 |
High resolution limit [Å] | 2.101 | 2.101 |
Rmerge | 0.218 | 0.724 |
Rmeas | 0.238 | 0.788 |
Rpim | 0.094 | 0.310 |
Number of reflections | 53180 | 5048 |
<I/σ(I)> | 9.2 | 2 |
Completeness [%] | 99.8 | 99 |
Redundancy | 6.4 | 6.5 |
CC(1/2) | 0.891 | 0.790 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 291 | 0.1 M sodium acetate pH 4.6, 0.2 M sodium acetate , 0.2 M ammonium chloride, 2.5% (w/v) polyethylene glycol 4000 |