7BFV
Thermogutta terrifontis esterase 2 phosphonylated by cyclosarin
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SOLEIL BEAMLINE PROXIMA 1 |
Synchrotron site | SOLEIL |
Beamline | PROXIMA 1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-07-04 |
Detector | DECTRIS EIGER X 4M |
Wavelength(s) | 0.9786 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 55.830, 67.740, 74.520 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 33.870 - 1.840 |
R-factor | 0.1825 |
Rwork | 0.180 |
R-free | 0.22720 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7bfn |
RMSD bond length | 0.011 |
RMSD bond angle | 1.121 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.19_4092) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 33.870 | 1.906 |
High resolution limit [Å] | 1.840 | 1.840 |
Number of reflections | 25095 | 2435 |
<I/σ(I)> | 22.16 | |
Completeness [%] | 99.3 | |
Redundancy | 13 | |
CC(1/2) | 0.999 | 0.990 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 50 mM HEPES pH 7.5, 25% PEG 3350 |