7TZA
Structure of PQS Response Protein PqsE in complex with N-(4-(3-neopentylureido)phenyl)-1H-indazole-7-carboxamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-02-08 |
Detector | DECTRIS PILATUS 300K |
Wavelength(s) | 1.5418 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 61.109, 61.109, 146.306 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 13.200 - 2.100 |
R-factor | 0.1875 |
Rwork | 0.186 |
R-free | 0.21950 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 7kgx |
RMSD bond length | 0.007 |
RMSD bond angle | 0.915 |
Data reduction software | CrysalisPro |
Data scaling software | Aimless (0.7.4) |
Refinement software | PHENIX (1.17_3644) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 13.200 | 13.200 | 2.160 |
High resolution limit [Å] | 2.100 | 8.910 | 2.100 |
Rmerge | 0.075 | 0.031 | 0.432 |
Rmeas | 0.083 | 0.034 | 0.518 |
Rpim | 0.035 | 0.014 | 0.281 |
Total number of observations | 95747 | 1170 | 3601 |
Number of reflections | 18595 | 200 | 1293 |
<I/σ(I)> | 14.7 | 45.1 | 2.6 |
Completeness [%] | 97.0 | 68.5 | 85.3 |
Redundancy | 5.1 | 5.8 | 2.8 |
CC(1/2) | 0.998 | 0.998 | 0.769 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 295 | 0.1 M HEPES pH 7.5, 0.2 M MgCl2, 15% (v/v) 2-propanol |