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 14-BM-C 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 | 14-BM-C Synchrotron beamline. |
Temperature [K] _diffrn.ambient_temp | 100.0 The mean temperature in kelvins at which the intensities were |
Detector technology _diffrn_detector.detector | CCD The general class of the radiation detector. |
Detector _diffrn_detector.type | ADSC The make, model or name of the detector device used. |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.0 Comma separated list of wavelengths or wavelength range. |
Software | |
Data collection _software.classification | HKL-2000 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 | SCALEPACK The classification of the program according to its |
Phasing _software.classification | CNS The classification of the program according to its |
Refinement #1 _software.classification | SHELXL-97 The classification of the program according to its |
Refinement #2 _software.classification | CNS The classification of the program according to its |
General information | |
Spacegroup name _symmetry.space_group_name_H-M | I 2 2 2 Hermann-Mauguin space-group symbol. Note that the |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 85.865 Unit-cell length a corresponding to the structure reported in 92.968 Unit-cell length b corresponding to the structure reported in 98.298 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 | 0.90000 The radiation wavelength in angstroms. 1.00000 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 | 50.000 The largest value in angstroms for the interplanar spacings | 1.020 The highest value in angstroms for the interplanar spacings |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 0.980 The smallest value in angstroms for the interplanar spacings | 0.980 The smallest value in angstroms for the interplanar spacings |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.053 The R value for merging intensities satisfying the observed | 0.473 The value of Rmerge(I) for reflections classified as 'observed' |
Rmeas | - | - |
Rpim | - | - |
Total number of observations | - | - |
Total number unique _reflns.number_obs | 212189 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 | 24.10 The mean of the ratio of the intensities to their | 2.30 The ratio of the mean of the intensities of the reflections |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 93.6 The percentage of geometrically possible reflections represented | 83.4 The percentage of geometrically possible reflections represented |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.6 Overall redundancy for this data set. | 2.9 Redundancy for the current shell. |
CC(1/2) | - | - |
Refinement | |
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PDB entry ID _entry.id | 1S5M |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2004-01-21 |