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 |
