Experiment | |
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Method _exptl.method | NEUTRON DIFFRACTION The method used in the experiment. |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | LAUE SINGLE WAVELENGTH, LAUE, or MAD. |
Source type _diffrn_source.source | NUCLEAR REACTOR The general class of the radiation source. |
Source details _diffrn_source.type | ILL BEAMLINE LADI III The make, model or name of the source of radiation. |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ILL Synchrotron site. |
Beamline _diffrn_source.pdbx_synchrotron_beamline | LADI III Synchrotron beamline. |
Temperature [K] _diffrn.ambient_temp | 293 The mean temperature in kelvins at which the intensities were |
Detector technology _diffrn_detector.detector | IMAGE PLATE The general class of the radiation detector. |
Collection date _diffrn_detector.pdbx_collection_date | 2008-05-07 The date of data collection. |
Detector _diffrn_detector.type | MAATEL QLD: LADI-III The make, model or name of the detector device used. |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 3.2 - 4.2 Comma separated list of wavelengths or wavelength range. |
Software | |
Data collection _software.classification | LAUEGEN The classification of the program according to its |
Data reduction _software.classification | LAUEGEN The classification of the program according to its |
Data scaling _software.classification | SCALA The classification of the program according to its |
Refinement _software.classification | PHENIX (phenix.refine: 2010_05_02_2130) The classification of the program according to its |
General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 Hermann-Mauguin space-group symbol. Note that the |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 33.920 Unit-cell length a corresponding to the structure reported in 34.928 Unit-cell length b corresponding to the structure reported in 43.532 Unit-cell length c corresponding to the structure reported in 90.0 Unit-cell angle alpha of the reported structure in degrees. 90.0 Unit-cell angle beta of the reported structure in degrees. 90.0 Unit-cell angle gamma of the reported structure in degrees. |
Wavelength _diffrn_radiation_wavelength.wavelength | 3.20000 The radiation wavelength in angstroms. 4.20000 ÅThe radiation wavelength in angstroms. |
Data quality metrics | Overall | OuterShell |
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Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 26.760 The largest value in angstroms for the interplanar spacings | 1.740 The highest value in angstroms for the interplanar spacings |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.650 The smallest value in angstroms for the interplanar spacings | 1.650 The smallest value in angstroms for the interplanar spacings |
Rmerge _reflns_shell.Rmerge_I_obs | - | 0.171 The value of Rmerge(I) for reflections classified as 'observed' |
Rmeas | - | - |
Rpim | - | - |
Total number of observations | - | - |
Total number unique _reflns.number_obs | 4550 The number of reflections in the REFLN list (not the DIFFRN_REFLN | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 9.50 The mean of the ratio of the intensities to their | 3.90 The ratio of the mean of the intensities of the reflections |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 70.2 The percentage of geometrically possible reflections represented | 24.7 The percentage of geometrically possible reflections represented |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.1 Overall redundancy for this data set. | 1.6 Redundancy for the current shell. |
CC(1/2) | - | - |
Refinement | |
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PDB entry ID _entry.id | 3SS2 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2011-07-07 |