7X2S
Crystal Structure of hetero-Diels-Alderase PycR1 in complex with Neosetophomone B and tropolone o-quinone methide
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 | 2022-01-01 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9784 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 79.280, 79.280, 164.931 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.180 - 1.920 |
R-factor | 0.1819 |
Rwork | 0.181 |
R-free | 0.20610 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7x2n |
RMSD bond length | 0.010 |
RMSD bond angle | 1.054 |
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] | 45.180 | 1.970 |
High resolution limit [Å] | 1.920 | 1.920 |
Rmerge | 0.135 | 2.652 |
Rmeas | 0.140 | 2.753 |
Rpim | 0.039 | 0.738 |
Number of reflections | 41094 | 2709 |
<I/σ(I)> | 18.2 | 2.1 |
Completeness [%] | 100.0 | 100 |
Redundancy | 24.7 | 26.2 |
CC(1/2) | 0.999 | 0.879 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 289 | 0.1 M MES pH=6.5, 0.2 M Ammonium sulfate, 20%(w/v) PEG8000 |