8E4S
The crystal structure of I38T mutant PA endonuclease (2009/H1N1/CALIFORNIA) in complex with compound SJ001023034
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-04-08 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.000 |
Spacegroup name | I 4 2 2 |
Unit cell lengths | 90.085, 90.085, 135.237 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.370 - 2.400 |
R-factor | 0.2201 |
Rwork | 0.218 |
R-free | 0.25980 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5vpt |
RMSD bond length | 0.004 |
RMSD bond angle | 0.764 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 63.700 | 2.490 |
High resolution limit [Å] | 2.400 | 2.400 |
Rpim | 0.020 | 0.318 |
Number of reflections | 10450 | 1119 |
<I/σ(I)> | 13.4 | 1.9 |
Completeness [%] | 94.7 | 97.8 |
Redundancy | 4.3 | 4.3 |
CC(1/2) | 0.999 | 0.875 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 291 | 0.1 M HEPES PH 7.8, 1 M AMMONIUM SULFATE, 10 MM MNCL2, 10 MM MGCL2, 0.5% PVP K15 |