Experiment | |
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Method _exptl.method | X-RAY DIFFRACTION The method used in the experiment. |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH SINGLE WAVELENGTH, LAUE, or MAD. |
Source type _diffrn_source.source | SYNCHROTRON The general class of the radiation source. |
Source details _diffrn_source.type | APS BEAMLINE 19-BM The make, model or name of the source of radiation. |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS Synchrotron site. |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 19-BM Synchrotron beamline. |
Temperature [K] _diffrn.ambient_temp | 100 The mean temperature in kelvins at which the intensities were |
Detector technology _diffrn_detector.detector | CCD The general class of the radiation detector. |
Collection date _diffrn_detector.pdbx_collection_date | 2003-12-14 The date of data collection. |
Detector _diffrn_detector.type | SBC-3 The make, model or name of the detector device used. |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9793 Comma separated list of wavelengths or wavelength range. |
Software | |
Data collection _software.classification | SBC-Collect The classification of the program according to its |
Data reduction _software.classification | HKL-2000 The classification of the program according to its |
Data scaling _software.classification | HKL-2000 The classification of the program according to its |
Phasing _software.classification | CNS The classification of the program according to its |
Refinement _software.classification | CNS (1.1) The classification of the program according to its |
General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 Hermann-Mauguin space-group symbol. Note that the |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 43.613 Unit-cell length a corresponding to the structure reported in 55.725 Unit-cell length b corresponding to the structure reported in 72.405 Unit-cell length c corresponding to the structure reported in 102.47 Unit-cell angle alpha of the reported structure in degrees. 99.98 Unit-cell angle beta of the reported structure in degrees. 106.51 Unit-cell angle gamma of the reported structure in degrees. |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97930 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 | 34.080 The largest value in angstroms for the interplanar spacings | 1.760 The highest value in angstroms for the interplanar spacings |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.700 The smallest value in angstroms for the interplanar spacings | 1.700 The smallest value in angstroms for the interplanar spacings |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.095 The R value for merging intensities satisfying the observed | 0.504 The value of Rmerge(I) for reflections classified as 'observed' |
Rmeas | - | - |
Rpim | - | - |
Total number of observations | - | - |
Total number unique _reflns.number_obs | 64170 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 | 8.50 The mean of the ratio of the intensities to their | 2.20 The ratio of the mean of the intensities of the reflections |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 94.6 The percentage of geometrically possible reflections represented | 71.2 The percentage of geometrically possible reflections represented |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.7 Overall redundancy for this data set. | 3.5 Redundancy for the current shell. |
CC(1/2) | - | - |
Refinement | |
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PDB entry ID _entry.id | 1S5A |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2004-01-20 |