8V5C
IpaD (122-321) Bound to Deoxycholate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-2 |
Synchrotron site | SSRL |
Beamline | BL9-2 |
Temperature [K] | 80 |
Detector technology | PIXEL |
Collection date | 2021-06-15 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97946 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 62.768, 43.350, 93.439 |
Unit cell angles | 90.00, 97.37, 90.00 |
Refinement procedure
Resolution | 34.057 - 1.960 |
R-factor | 0.1904 |
Rwork | 0.189 |
R-free | 0.22380 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.001 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | PHENIX |
Refinement software | PHENIX (1.14_3260) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 35.000 | 35.000 | 2.030 |
High resolution limit [Å] | 1.960 | 4.220 | 1.960 |
Rmerge | 0.095 | 0.078 | 0.333 |
Rmeas | 0.102 | 0.085 | 0.365 |
Rpim | 0.039 | 0.032 | 0.145 |
Number of reflections | 35366 | 3714 | 3243 |
<I/σ(I)> | 11.1 | ||
Completeness [%] | 97.2 | 98.4 | 90.8 |
Redundancy | 6.6 | 6.9 | 5.6 |
CC(1/2) | 0.994 | 0.948 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 0.1 M HEPES pH 7.5, 0.018 - 0.02 M Magnesium Chloride Hexahydrate, 20% w/v Poly(acrylic acid sodium salt) 5100, 0.3 mM Deoxycholate acid sodium salt |