Data DOI: 10.15785/SBGRID/832 | ID: 832
7MDC Coordinates: Viewer, PDB (RCSB) (PDBe), MMDB
Gaudet Laboratory, Harvard University
Release Date: 4 Oct 2022
1. If this dataset is locally available, it should be accessable at /programs/datagrid/832
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/832 .' (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/832 .' (Uppsala University, Sweden)
'rsync -av rsync://sbgrid.pasteur.edu.uy/10.15785/SBGRID/832 .' (Institut Pasteur de Montevideo, Uruguay)
'rsync -av rsync://sbgrid.ncpss.org/10.15785/SBGRID/832 .' (Shanghai Institutes for Biological Sciences, China)
3. After the transfer is completed, please issue the following command to verify data integrity:
'cd 832 ; shasum -c files.sha'
Storage requirements: 13G
Biological Sample:
Wildtype ClbP inhibited by hexanoyl-D-asparagine boronic acid
Dataset Type:
X-Ray Diffraction
Subject Composition:
Protein
Collection Facility:
beamline 23-ID-B, GM/CA, APS, Chicago, IL
Data Creation Date:
8 Dec 2019
Related Datasets:
None
Velilla, JA; Gaudet, R. 2022. "X-Ray Diffraction data for: Wildtype ClbP inhibited by hexanoyl-D-asparagine boronic acid. PDB Code 7MDC", SBGrid Data Bank, V1, https://doi.org/10.15785/SBGRID/832.
Data collected from a single crystal of the wildtype ClbP peptidase covalently inhibited by a boronic acid and grown in a monopalmitolein mesophase.
| Name | Additional Roles | Affiliation While Working on the Project |
|---|---|---|
| Jose A Velilla | Data Collector, Depositor | Graduate Student |
| Rachelle Gaudet | Principal Investigator | |
| Rachelle Gaudet | PI | Harvard University |
Data collected at APS beamline 23-ID-B in an Eiger 16M detector. Diffraction data from a single crystal were indexed in XDS (spacegroup P 42 21 2). The resulting .HKL file was scaled in Aimless, and the output .MTZ file was used for phasing in PHENIX with full-length ClbP (PDB:7MDE) as search model. The Rfree flags in the reflection file used for refinement were transferred from the reflection file used for refining 7MDE.
Version:
version unreported
Project:
AUTOMATIC
Crystal:
DEFAULT
Sequence Length:
0
Wavelength:
SAD - 0.97869
Sweep:
SWEEP1
Files:
/programs/datagrid/832/RG004_16_01_13_######.cbf
Images:
1 - 750
Beam:
(167.7, 153.9) -> (167.7, 153.92)
Distance:
300.0 -> 297.5
Spacegroup:
P 42 21 2
For AUTOMATIC/DEFAULT/SAD:
| ALL | LOW | HIGH | |
|---|---|---|---|
| High resolution limit | 2.61 | 7.07 | 2.61 |
| Low resolution limit | 42.92 | 42.93 | 2.66 |
| Completeness | 100.0 | 100.0 | 100.0 |
| Multiplicity | 11.2 | 10.0 | 11.8 |
| I/sigma | 6.8 | 32.5 | 0.6 |
| Rmerge | 0.327 | 0.044 | 3.687 |
| CC half | 0.996 | 0.999 | 0.309 |
| Anomalous completeness | 99.9 | 100.0 | 99.8 |
| Anomalous multiplicity | 6.0 | 6.0 | 6.0 |
| Cell | 97.03 | 97.03 | 184.19 | 90.0 | 90.0 | 90.0 |
|---|
Version:
version unreported
Project:
AUTOMATIC
Crystal:
DEFAULT
Sequence Length:
0
Wavelength:
SAD - 0.97869
Sweep:
SWEEP1
Files:
/programs/datagrid/832/RG004_16_01_13_######.cbf
Images:
1 - 750
Beam:
(167.7, 153.9) -> (167.7, 153.92)
Distance:
300.0 -> 299.43
Spacegroup:
P 42 21 2
For AUTOMATIC/DEFAULT/SAD:
| ALL | LOW | HIGH | |
|---|---|---|---|
| High resolution limit | 2.6 | 7.05 | 2.6 |
| Low resolution limit | 48.51 | 48.52 | 2.64 |
| Completeness | 100.0 | 100.0 | 100.0 |
| Multiplicity | 11.2 | 10.0 | 11.7 |
| I/sigma | 6.8 | 32.7 | 0.6 |
| Rmerge | 0.332 | 0.044 | 3.632 |
| CC half | 0.997 | 0.999 | 0.316 |
| Anomalous completeness | 99.9 | 100.0 | 99.8 |
| Anomalous multiplicity | 6.0 | 6.0 | 6.0 |
| Cell | 97.03 | 97.03 | 184.18 | 90.0 | 90.0 | 90.0 |
|---|
Version:
version unreported
Project:
AUTOMATIC
Crystal:
DEFAULT
Sequence Length:
0
Wavelength:
SAD - 0.97869
Sweep:
SWEEP1
Files:
/programs/datagrid/832/RG004_16_01_13_######.cbf
Images:
1 - 750
Beam:
(167.7, 153.9) -> (167.7, 153.92)
Distance:
300.0 -> 299.7
Spacegroup:
P 42 21 2
For AUTOMATIC/DEFAULT/SAD:
| ALL | LOW | HIGH | |
|---|---|---|---|
| High resolution limit | 2.27 | 6.16 | 2.27 |
| Low resolution limit | 48.32 | 48.33 | 2.31 |
| Completeness | 100.0 | 100.0 | 98.1 |
| Multiplicity | 11.2 | 10.0 | 11.4 |
| I/sigma | 5.2 | 29.9 | 0.5 |
| Rmerge | 0.358 | 0.051 | 3.58 |
| CC half | 0.994 | 0.999 | 0.303 |
| Anomalous completeness | 99.9 | 100.0 | 98.1 |
| Anomalous multiplicity | 6.0 | 6.0 | 6.0 |
| Cell | 96.637 | 96.637 | 183.455 | 90.0 | 90.0 | 90.0 |
|---|
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.
