Application of Serial Crystallography for Merging Incomplete Macromolecular Crystallography Datasets
In macromolecular crystallography (MX), a complete diffraction dataset is essential for determining the three-dimensional structure. However, collecting a complete experimental dataset using a single crystal is frequently unsuccessful due to poor crystal quality or radiation damage, resulting in the...
Saved in:
| Main Author: | |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2024-11-01
|
| Series: | Crystals |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2073-4352/14/12/1012 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1846105161744777216 |
|---|---|
| author | Ki Hyun Nam |
| author_facet | Ki Hyun Nam |
| author_sort | Ki Hyun Nam |
| collection | DOAJ |
| description | In macromolecular crystallography (MX), a complete diffraction dataset is essential for determining the three-dimensional structure. However, collecting a complete experimental dataset using a single crystal is frequently unsuccessful due to poor crystal quality or radiation damage, resulting in the collection of multiple incomplete datasets. This issue can be solved by merging incomplete diffraction datasets to generate a complete dataset. This study introduced a new approach for merging incomplete datasets from MX to generate a complete dataset using serial crystallography (SX). Six incomplete diffraction datasets of β-glucosidase from <i>Thermoanaerobacterium saccharolyticum</i> (TsaBgl) were processed using CrystFEL, an SX program. The statistics of the merged data, such as completeness, CC, CC*, R<sub>split</sub>, R<sub>work</sub>, and R<sub>free</sub>, demonstrated a complete dataset, indicating improved quality compared with the incomplete datasets and enabling structural determination. Also, the merging of the incomplete datasets was processed using four different indexing algorithms, and their statistics were compared. In conclusion, this approach for generating a complete dataset using SX will provide a new opportunity for determining the crystal structure of macromolecules using multiple incomplete MX datasets. |
| format | Article |
| id | doaj-art-ba0a1dfaaf474887adc85df5e3c7a0f2 |
| institution | Kabale University |
| issn | 2073-4352 |
| language | English |
| publishDate | 2024-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Crystals |
| spelling | doaj-art-ba0a1dfaaf474887adc85df5e3c7a0f22024-12-27T14:19:36ZengMDPI AGCrystals2073-43522024-11-011412101210.3390/cryst14121012Application of Serial Crystallography for Merging Incomplete Macromolecular Crystallography DatasetsKi Hyun Nam0College of General Education, Kookmin University, Seoul 02707, Republic of KoreaIn macromolecular crystallography (MX), a complete diffraction dataset is essential for determining the three-dimensional structure. However, collecting a complete experimental dataset using a single crystal is frequently unsuccessful due to poor crystal quality or radiation damage, resulting in the collection of multiple incomplete datasets. This issue can be solved by merging incomplete diffraction datasets to generate a complete dataset. This study introduced a new approach for merging incomplete datasets from MX to generate a complete dataset using serial crystallography (SX). Six incomplete diffraction datasets of β-glucosidase from <i>Thermoanaerobacterium saccharolyticum</i> (TsaBgl) were processed using CrystFEL, an SX program. The statistics of the merged data, such as completeness, CC, CC*, R<sub>split</sub>, R<sub>work</sub>, and R<sub>free</sub>, demonstrated a complete dataset, indicating improved quality compared with the incomplete datasets and enabling structural determination. Also, the merging of the incomplete datasets was processed using four different indexing algorithms, and their statistics were compared. In conclusion, this approach for generating a complete dataset using SX will provide a new opportunity for determining the crystal structure of macromolecules using multiple incomplete MX datasets.https://www.mdpi.com/2073-4352/14/12/1012macromolecular crystallographyincomplete datasetsmergingdata processingserial crystallographyCrystFEL |
| spellingShingle | Ki Hyun Nam Application of Serial Crystallography for Merging Incomplete Macromolecular Crystallography Datasets Crystals macromolecular crystallography incomplete datasets merging data processing serial crystallography CrystFEL |
| title | Application of Serial Crystallography for Merging Incomplete Macromolecular Crystallography Datasets |
| title_full | Application of Serial Crystallography for Merging Incomplete Macromolecular Crystallography Datasets |
| title_fullStr | Application of Serial Crystallography for Merging Incomplete Macromolecular Crystallography Datasets |
| title_full_unstemmed | Application of Serial Crystallography for Merging Incomplete Macromolecular Crystallography Datasets |
| title_short | Application of Serial Crystallography for Merging Incomplete Macromolecular Crystallography Datasets |
| title_sort | application of serial crystallography for merging incomplete macromolecular crystallography datasets |
| topic | macromolecular crystallography incomplete datasets merging data processing serial crystallography CrystFEL |
| url | https://www.mdpi.com/2073-4352/14/12/1012 |
| work_keys_str_mv | AT kihyunnam applicationofserialcrystallographyformergingincompletemacromolecularcrystallographydatasets |