7BQL
The crystal structure of PdxI complex with the Alder-ene adduct
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U1 |
Synchrotron site | SSRF |
Beamline | BL17U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-04-26 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.97919 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 86.075, 86.075, 291.053 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.219 - 2.396 |
R-factor | 0.2006 |
Rwork | 0.199 |
R-free | 0.23040 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7bqj |
RMSD bond length | 0.005 |
RMSD bond angle | 0.696 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHENIX (1.12_2829) |
Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.482 |
High resolution limit [Å] | 2.396 | 2.396 |
Rmerge | 0.119 | 0.602 |
Rmeas | 0.135 | 0.680 |
Rpim | 0.063 | 0.332 |
Number of reflections | 43666 | 6794 |
<I/σ(I)> | 9.58 | 2.64 |
Completeness [%] | 98.8 | 97.3 |
Redundancy | 4.419 | 4.582 |
CC(1/2) | 0.992 | 0.787 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 289 | 10% PEG 20000, 20% PEG MME 550, 0.1M MOPS/HEPES-Na pH 7.5, 0.02M of each alcohol (0.2M 1,6-hexanediol, 0.2M 1-butanol, 0.2M (RS)-1,2-propanediol, 0.2M 2-propanol, 0.2M 1,4-butanediol, 0.2M 1,3-propanediol) |