7Y3H
Crystal Structure of Diels-Alderase ApiI in complex with SAM and product
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 | 2021-01-08 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9785 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 98.467, 98.467, 80.612 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 42.640 - 1.970 |
R-factor | 0.2028 |
Rwork | 0.201 |
R-free | 0.24360 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7wup |
RMSD bond length | 0.007 |
RMSD bond angle | 0.926 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHENIX |
Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.230 | 2.020 |
High resolution limit [Å] | 1.970 | 1.970 |
Rmerge | 0.059 | 0.920 |
Rmeas | 0.063 | 0.993 |
Rpim | 0.023 | 0.371 |
Number of reflections | 32310 | 2247 |
<I/σ(I)> | 28.6 | 3.3 |
Completeness [%] | 100.0 | 100 |
Redundancy | 14.2 | 13.7 |
CC(1/2) | 0.999 | 0.908 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 289 | 0.2M Na nitrate, 0.1M Bis Tris propane pH 7.5, 20% PEG 3350 |