5QNT
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_2)
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 | 2017-06-26 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.95370 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 117.254, 62.592, 74.354 |
Unit cell angles | 90.00, 126.61, 90.00 |
Refinement procedure
Resolution | 37.136 - 1.747 |
R-factor | 0.2173 |
Rwork | 0.217 |
R-free | 0.23420 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.148 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.32) |
Phasing software | MOLREP |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 47.860 | 47.860 | 1.780 |
High resolution limit [Å] | 1.750 | 9.080 | 1.750 |
Rmerge | 0.106 | 0.027 | 1.124 |
Rmeas | 0.121 | 0.033 | 1.285 |
Rpim | 0.058 | 0.018 | 0.615 |
Total number of observations | 172034 | 1078 | 9004 |
Number of reflections | 43659 | 318 | 2296 |
<I/σ(I)> | 15.3 | 42.7 | 2.5 |
Completeness [%] | 99.5 | 93.7 | 95.2 |
Redundancy | 3.9 | 3.4 | 3.9 |
CC(1/2) | 0.998 | 0.998 | 0.376 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.1 | 293 | 11-13% PEG 8000 5-7.5% GLYCEROL 1 MM CUCL2 100 MM SODIUM CACODYLATE |