X-Ray Diffraction data from Inorganic pyrophosphatase from Staphylococcus aureus in complex with Mn2+, source of 4RPA structure

Data DOI: 10.15785/SBGRID/22 | ID: 22

Publication DOI: 10.1038/ja.2014.131

4RPA Coordinates: Viewer, PDB (RCSB) (PDBe), MMDB

Tsodikov Laboratory, University of Kentucky

Release Date: May 6, 2015

Data Access Instructions

1. If this dataset is locally available, it should be accessable at /programs/datagrid/22

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/22 .' (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/22 .' (Uppsala University, Sweden)

'rsync -av rsync://sbgrid.pasteur.edu.uy/10.15785/SBGRID/22 .' (Institut Pasteur de Montevideo, Uruguay)

'rsync -av rsync://sbgrid.ncpss.org/10.15785/SBGRID/22 .' (Shanghai Institutes for Biological Sciences, China)

3. After the transfer is completed, please issue the following command to verify data integrity:

'cd 22 ; shasum -c files.sha'

Storage requirements: 3.8G

Biological Sample:

Inorganic pyrophosphatase from Staphylococcus aureus in complex with Mn2+

Dataset Type:

X-Ray Diffraction

Subject Composition:

Protein

Collection Facility:

APS/ANL, 21ID-G synchrotron beamline

Data Creation Date:

July 12, 2014

Related Datasets:

None


Cite this Dataset

Gajadeera, CS; Tsodikov, OV. 2015. "X-Ray Diffraction data for: Inorganic pyrophosphatase from Staphylococcus aureus in complex with Mn2+. PDB Code 4RPA", SBGrid Data Bank, V1, https://doi.org/10.15785/SBGRID/22.

Download Citation

Dataset Description

This is a full data set collected at APS, on 21ID-G beamline. Data from the first 80 frames were scaled and used for crystal structure determination and refinement.

Project Members

Name Additional Roles Affiliation While Working on the Project
Chathurada S GajadeeraData CollectorUniversity of Kentucky
Oleg V TsodikovData Collector, Depositor, PIUniversity of Kentucky

Reprocessing Instructions

none

Reprocessing Data

About Reprocessing

Version:

version unreported

Project:

AUTOMATIC

Crystal:

DEFAULT

Sequence Length:

0

Wavelength:

SAD - 0.97856

Sweep:

SWEEP1

Files:

/programs/datagrid/22/sappiasepnp3/set.###

Images:

1 - 120

Beam:

(145.28, 155.54) -> (145.28, 155.55)

Distance:

250.0 -> 250.1

Spacegroup:

P 61 2 2

For AUTOMATIC/DEFAULT/SAD:

ALL LOW HIGH
High resolution limit 1.85 5.02 1.85
Low resolution limit 79.84 79.91 1.88
Completeness 100.0 100.0 100.0
Multiplicity 14.5 13.0 13.0
I/sigma 9.7 26.2 1.1
Rmerge 0.196 0.061 2.902
CC half 0.996 0.992 0.403
Anomalous completeness 100.0 99.9 100.0
Anomalous multiplicity 7.7 7.7 7.7
Cell 99.462 99.462 425.458 90.0 90.0 120.0

Version:

version unreported

Project:

AUTOMATIC

Crystal:

DEFAULT

Sequence Length:

0

Wavelength:

SAD - 0.97856

Sweep:

SWEEP1

Files:

/programs/datagrid/22/sappiasepnp3/set.###

Images:

1 - 120

Beam:

(145.28, 155.54) -> (145.28, 155.47)

Distance:

250.0 -> 249.7

Spacegroup:

P 61 2 2

For AUTOMATIC/DEFAULT/SAD:

ALL LOW HIGH
High resolution limit 1.91 5.18 1.91
Low resolution limit 49.71 49.73 1.94
Completeness 100.0 100.0 100.0
Multiplicity 14.5 12.7 14.7
I/sigma 13.1 38.6 1.3
Rmerge 0.144 0.05 3.012
CC half 0.999 0.999 0.679
Anomalous completeness 100.0 99.9 99.9
Anomalous multiplicity 7.8 7.8 7.8
Cell 99.42 99.42 425.3 90.0 90.0 120.0

Version:

version unreported

Project:

AUTOMATIC

Crystal:

DEFAULT

Sequence Length:

0

Wavelength:

SAD - 0.97856

Sweep:

SWEEP1

Files:

/programs/datagrid/22/sappiasepnp3/set.###

Images:

1 - 120

Beam:

(145.28, 155.54) -> (145.28, 155.47)

Distance:

250.0 -> 249.69

Spacegroup:

P 61 2 2

For AUTOMATIC/DEFAULT/SAD:

ALL LOW HIGH
High resolution limit 1.89 5.13 1.89
Low resolution limit 60.76 60.79 1.92
Completeness 100.0 100.0 99.9
Multiplicity 14.5 12.7 14.6
I/sigma 12.7 38.6 1.1
Rmerge 0.147 0.05 3.512
CC half 0.999 0.999 0.579
Anomalous completeness 100.0 99.9 99.8
Anomalous multiplicity 7.7 7.7 7.7
Cell 99.42 99.42 425.3 90.0 90.0 120.0

Version:

version unreported

Project:

AUTOMATIC

Crystal:

DEFAULT

Sequence Length:

0

Wavelength:

SAD - 0.97856

Sweep:

SWEEP1

Files:

/programs/datagrid/22/sappiasepnp3/set.###

Images:

1 - 120

Beam:

(145.28, 155.54) -> (145.28, 155.56)

Distance:

250.0 -> 249.88

Spacegroup:

P 61 2 2

For AUTOMATIC/DEFAULT/SAD:

ALL LOW HIGH
High resolution limit 1.93 5.24 1.93
Low resolution limit 60.79 60.82 1.96
Completeness 100.0 100.0 100.0
Multiplicity 14.5 12.9 14.7
I/sigma 9.8 25.2 1.3
Rmerge 0.169 0.06 3.46
CC half 0.997 0.993 0.77
Anomalous completeness 100.0 99.9 100.0
Anomalous multiplicity 7.8 7.8 7.8
Cell 99.483 99.483 425.522 90.0 90.0 120.0

License and Terms of use

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.