8JI4
Crystal structure of AetD in complex with 5-bromo-L-tryptophan
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSRRC BEAMLINE TPS 05A |
Synchrotron site | NSRRC |
Beamline | TPS 05A |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-04-16 |
Detector | DECTRIS EIGER2 X 9M |
Wavelength(s) | 0.9998 |
Spacegroup name | P 41 |
Unit cell lengths | 65.417, 65.417, 116.617 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 23.390 - 1.670 |
R-factor | 0.17359 |
Rwork | 0.172 |
R-free | 0.20661 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.011 |
RMSD bond angle | 1.719 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 25.000 | 25.000 | 1.730 |
High resolution limit [Å] | 1.670 | 3.590 | 1.670 |
Rmerge | 0.056 | 0.047 | 0.465 |
Rmeas | 0.065 | 0.054 | 0.526 |
Rpim | 0.032 | 0.026 | 0.244 |
Total number of observations | 241083 | ||
Number of reflections | 56389 | 5649 | 5623 |
<I/σ(I)> | 14.4 | ||
Completeness [%] | 99.7 | 98.4 | 100 |
Redundancy | 4.3 | 4 | 4.6 |
CC(1/2) | 0.996 | 0.996 | 0.862 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.01 M nickel chloride, 20% PEG 2000 MME, 0.1 M Tris, pH 8.5 |