7EFX
Crystal Structure of human PIN1 complexed with covalent inhibitor
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 | 2019-05-24 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9785 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 68.170, 68.170, 79.493 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 32.970 - 2.410 |
Rwork | 0.223 |
R-free | 0.27620 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ntp |
Data reduction software | HKL-3000 |
Data scaling software | Aimless |
Phasing software | PHENIX (1.17_3660) |
Refinement software | PHENIX (1.12) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.400 | 2.500 |
High resolution limit [Å] | 2.410 | 2.410 |
Rmerge | 0.071 | 0.235 |
Rmeas | 0.267 | |
Rpim | 0.125 | |
Number of reflections | 8646 | 883 |
<I/σ(I)> | 20.8 | |
Completeness [%] | 99.8 | |
Redundancy | 9.3 | |
CC(1/2) | 0.998 | 0.977 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 277.15 | 2M Ammonium Sulfate, 1% PEG400, 100mM HEPES, pH 7.5 |