8U9F
Crystal structure of Bacteroides thetaiotamicron BT1285 in complex with NaI
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | LNLS SIRIUS BEAMLINE MANACA |
Synchrotron site | LNLS SIRIUS |
Beamline | MANACA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-07-07 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 0.97718 |
Spacegroup name | P 2 21 21 |
Unit cell lengths | 51.540, 70.005, 70.159 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.500 - 1.080 |
R-factor | 0.112 |
Rwork | 0.111 |
R-free | 0.12740 |
Structure solution method | SAD |
RMSD bond length | 0.012 |
RMSD bond angle | 1.333 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX ((1.18.2_3874: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.500 | 1.140 |
High resolution limit [Å] | 1.080 | 1.080 |
Number of reflections | 191890 | 17229 |
<I/σ(I)> | 11.5 | 2.8 |
Completeness [%] | 90.8 | 50.5 |
Redundancy | 3 | |
CC(1/2) | 0.997 | 0.921 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291.15 | 0.056 M Sodium phosphate monobasic monohydrate, 1.344 M Potassium phosphate dibasic, pH 8.2 |