Data DOI: 10.15785/SBGRID/952 | ID: 952
Publication DOI: 10.1002/cbic.202200569
8AD8 Coordinates: Viewer, PDB (RCSB) (PDBe), MMDB
Niemann Laboratory, Bielefeld University
Release Date: 21 Oct 2022
1. If this dataset is locally available, it should be accessable at /programs/datagrid/952
2. To download this dataset, please run the following command from your Terminal on a Linux or OS X workstation:
'rsync -av rsync://data.sbgrid.org/10.15785/SBGRID/952 .' (Harvard Medical School, USA)
Depending on your location, faster access may be available from a Tier 1 site closer to your location
'rsync -av rsync://sbgrid.icm.uu.se/10.15785/SBGRID/952 .' (Uppsala University, Sweden)
'rsync -av rsync://sbgrid.pasteur.edu.uy/10.15785/SBGRID/952 .' (Institut Pasteur de Montevideo, Uruguay)
'rsync -av rsync://sbgrid.ncpss.org/10.15785/SBGRID/952 .' (Shanghai Institutes for Biological Sciences, China)
3. After the transfer is completed, please issue the following command to verify data integrity:
'cd 952 ; shasum -c files.sha'
Storage requirements: 4.2G
Biological Sample:
Flavin-dependent tryptophan 6-halogenase Thal in complex with a D-Trp-Ser dipeptide
Dataset Type:
X-Ray Diffraction
Subject Composition:
Protein
Collection Facility:
beamline BL14.2, BESSY II, Helmholtz-Zentrum Berlin fuer Materialien und Energie
Data Creation Date:
19 Mar 2020
Related Datasets:
None
Gaefe, S; Lennartz, F; Niemann, HH. 2022. "X-Ray Diffraction data for: Flavin-dependent tryptophan 6-halogenase Thal in complex with a D-Trp-Ser dipeptide. PDB Code 8AD8", SBGrid Data Bank, V1, https://doi.org/10.15785/SBGRID/952.
native data
| Name | Additional Roles | Affiliation While Working on the Project |
|---|---|---|
| Hartmut H Niemann | Depositor | Bielefeld University, Department of Chemistry |
| Simon Gaefe | Bielefeld University, Department of Chemistry | |
| Frank Lennartz | Data Collector | Helmholtz-Zentrum Berlin, Macromolecular Crystallography |
| Hartmut Niemann | PI | Bielefeld University |
Data were processed in XDS with a reference data set to achieve the same indexing orientation as in PDB ID 6H44.
Version:
version unreported
Project:
AUTOMATIC
Crystal:
DEFAULT
Sequence Length:
0
Wavelength:
SAD - 0.9184
Sweep:
SWEEP1
Files:
/programs/datagrid/952/X4_1_####.cbf
Images:
1 - 1800
Beam:
(142.42, 128.48) -> (142.42, 128.81)
Distance:
324.13 -> 324.67
Spacegroup:
P 62
For AUTOMATIC/DEFAULT/SAD:
| ALL | LOW | HIGH | |
|---|---|---|---|
| High resolution limit | 2.77 | 7.48 | 2.77 |
| Low resolution limit | 29.09 | 29.1 | 2.82 |
| Completeness | 100.0 | 100.0 | 100.0 |
| Multiplicity | 10.4 | 9.7 | 9.5 |
| I/sigma | 12.7 | 48.5 | 0.9 |
| Rmerge | 0.17 | 0.03 | 2.367 |
| CC half | 0.997 | 0.998 | 0.242 |
| Anomalous completeness | 99.9 | 98.4 | 99.8 |
| Anomalous multiplicity | 5.3 | 5.3 | 5.3 |
| Cell | 137.22 | 137.22 | 143.83 | 90.0 | 90.0 | 120.0 |
|---|
Version:
version unreported
Project:
AUTOMATIC
Crystal:
DEFAULT
Sequence Length:
0
Wavelength:
SAD - 0.9184
Sweep:
SWEEP1
Files:
/programs/datagrid/952/X4_1_####.cbf
Images:
1 - 1800
Beam:
(142.42, 128.48) -> (142.42, 128.82)
Distance:
324.13 -> 324.3
Spacegroup:
P 62
For AUTOMATIC/DEFAULT/SAD:
| ALL | LOW | HIGH | |
|---|---|---|---|
| High resolution limit | 2.77 | 7.48 | 2.77 |
| Low resolution limit | 29.09 | 29.1 | 2.82 |
| Completeness | 100.0 | 100.0 | 100.0 |
| Multiplicity | 10.4 | 9.6 | 9.5 |
| I/sigma | 12.8 | 48.5 | 0.9 |
| Rmerge | 0.17 | 0.03 | 2.354 |
| CC half | 0.997 | 0.999 | 0.271 |
| Anomalous completeness | 99.9 | 98.5 | 99.8 |
| Anomalous multiplicity | 5.3 | 5.3 | 5.3 |
| Cell | 137.22 | 137.22 | 143.83 | 90.0 | 90.0 | 120.0 |
|---|
Version:
version unreported
Project:
AUTOMATIC
Crystal:
DEFAULT
Sequence Length:
0
Wavelength:
SAD - 0.9184
Sweep:
SWEEP1
Files:
/programs/datagrid/952/X4_1_####.cbf
Images:
1 - 1800
Beam:
(142.42, 128.48) -> (142.42, 128.83)
Distance:
324.13 -> 324.72
Spacegroup:
P 62
For AUTOMATIC/DEFAULT/SAD:
| ALL | LOW | HIGH | |
|---|---|---|---|
| High resolution limit | 2.59 | 7.0 | 2.59 |
| Low resolution limit | 29.14 | 29.14 | 2.63 |
| Completeness | 99.9 | 100.0 | 97.5 |
| Multiplicity | 10.3 | 10.0 | 10.4 |
| I/sigma | 7.0 | 35.2 | 0.3 |
| Rmerge | 0.205 | 0.088 | 3.05 |
| CC half | 0.992 | 0.994 | 0.312 |
| Anomalous completeness | 99.9 | 100.0 | 97.5 |
| Anomalous multiplicity | 5.2 | 5.2 | 5.2 |
| Cell | 137.414 | 137.414 | 143.94 | 90.0 | 90.0 | 120.0 |
|---|
License: CC0
Terms: Our Community Norms as well as good scientific practices expect that proper credit is given via citation. Please use the data citation, as generated by the SBGrid Data Bank.
