6PGJ
Crystal Structure of EcDsbA in a complex with unpurified reaction product A5 (Morpholine carboxylic acid 7)
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 | 2018-04-17 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.9537 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 117.608, 64.827, 74.131 |
Unit cell angles | 90.00, 125.93, 90.00 |
Refinement procedure
Resolution | 34.690 - 1.900 |
R-factor | 0.1935 |
Rwork | 0.193 |
R-free | 0.22630 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1fvk |
RMSD bond length | 0.008 |
RMSD bond angle | 0.820 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | PHENIX (1.14_3211) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 34.890 | 1.940 |
High resolution limit [Å] | 1.840 | 1.890 |
Rmerge | 0.048 | 0.614 |
Rmeas | 0.064 | 0.817 |
Rpim | 0.043 | 0.533 |
Number of reflections | 35352 | 2145 |
<I/σ(I)> | 10.5 | 1.2 |
Completeness [%] | 98.3 | 94.3 |
Redundancy | 4.1 | 4 |
CC(1/2) | 0.999 | 0.768 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.1 | 293.15 | 11-13 % PEG 8000, 5-7.5% glycerol, 100mM Na Cacodylate pH6.1, 1mM CuCl2 |