9NIC
E.coli DsbA in complex with N-(2-amino-3-fluorophenyl)-5-methylisoxazole-3-carboxamide
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2018-07-12 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.95370 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 115.151, 65.168, 74.700 |
| Unit cell angles | 90.00, 125.93, 90.00 |
Refinement procedure
| Resolution | 34.670 - 1.960 |
| R-factor | 0.1996 |
| Rwork | 0.198 |
| R-free | 0.23610 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.782 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.21.1_5286: 000)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 34.670 | 2.000 |
| High resolution limit [Å] | 1.960 | 1.960 |
| Rmerge | 0.085 | 0.403 |
| Rmeas | 0.100 | 0.472 |
| Rpim | 0.051 | 0.242 |
| Total number of observations | 117719 | 7457 |
| Number of reflections | 31970 | 2089 |
| <I/σ(I)> | 9.5 | 3.5 |
| Completeness [%] | 98.4 | |
| Redundancy | 3.7 | 3.6 |
| CC(1/2) | 0.994 | 0.834 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 11-13% PEG 8000, 5-7.5% glycerol, 1 mM copper(II) chloride, 100 mM sodium cacodylate |
