8V6R
Crystal structure of EcThsA in complex with ADPR
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-03-20 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9537 |
Spacegroup name | P 2 21 21 |
Unit cell lengths | 39.520, 92.598, 139.976 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.670 - 2.140 |
R-factor | 0.2065 |
Rwork | 0.205 |
R-free | 0.23410 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.003 |
RMSD bond angle | 0.586 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.18rc3_3805) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.660 | 2.200 |
High resolution limit [Å] | 2.140 | 2.140 |
Rmerge | 0.099 | 0.969 |
Rmeas | 0.111 | 1.091 |
Rpim | 0.050 | 0.490 |
Number of reflections | 29133 | 2281 |
<I/σ(I)> | 9 | |
Completeness [%] | 99.8 | |
Redundancy | 4.5 | |
CC(1/2) | 0.998 | 0.667 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 14-24% w/v PEG 1000, 0.2 M lithium sulfate and 0.1 M phosphate-citrate buffer pH 3.8-4.2 |