7XRV
Bacteroides thetaiotaomicron ferulic acid esterase - S150A (BT_4077-S150A) complex with trans-methylferulate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL02U1 |
Synchrotron site | SSRF |
Beamline | BL02U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-07-09 |
Detector | DECTRIS EIGER2 S 9M |
Wavelength(s) | 0.97918 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 146.854, 153.548, 165.548 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 109.859 - 2.713 |
R-factor | 0.1801 |
Rwork | 0.179 |
R-free | 0.22830 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7xrt |
Data reduction software | HKL-2000 |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASES |
Refinement software | PHENIX (1.15.2_3472) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 109.860 | 109.860 | 2.860 |
High resolution limit [Å] | 2.710 | 8.580 | 2.710 |
Rmerge | 0.227 | 0.079 | 1.068 |
Rmeas | 0.241 | 0.083 | 1.138 |
Rpim | 0.080 | 0.025 | 0.392 |
Total number of observations | 969467 | 37026 | 120484 |
Number of reflections | 101667 | 3480 | 14701 |
<I/σ(I)> | 10.8 | 21.5 | 2.9 |
Completeness [%] | 99.9 | 99.8 | 100 |
Redundancy | 9.5 | 10.6 | 8.2 |
CC(1/2) | 0.958 | 0.997 | 0.760 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293.15 | 0.16 M succinic acid (pH 7.0), 16% (w/v) PEG3350, 0.2 M sodium iodide, 0.012 M Spermine tetrahydrochloride |