Experiment | |
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Method _exptl.method | X-RAY DIFFRACTION The method used in the experiment. |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SAD 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-ID 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-ID 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 | 2008-12-12 The date of data collection. |
Detector _diffrn_detector.type | ADSC QUANTUM 315 The make, model or name of the detector device used. |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97926 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-3000 The classification of the program according to its |
Data scaling _software.classification | HKL-3000 The classification of the program according to its |
Phasing #1 _software.classification | SHELXD The classification of the program according to its |
Phasing #2 _software.classification | MLPHARE The classification of the program according to its |
Phasing #3 _software.classification | HKL-3000 The classification of the program according to its |
Phasing #4 _software.classification | DM The classification of the program according to its |
Model building #1 _software.classification | DM The classification of the program according to its |
Model building #2 _software.classification | ARP/wARP The classification of the program according to its |
Refinement _software.classification | REFMAC (5.5.0054) 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} | 64.949 Unit-cell length a corresponding to the structure reported in 87.115 Unit-cell length b corresponding to the structure reported in 91.372 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 | 0.97926 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 | 40.460 The largest value in angstroms for the interplanar spacings | 1.860 The highest value in angstroms for the interplanar spacings |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.830 The smallest value in angstroms for the interplanar spacings | 1.830 The smallest value in angstroms for the interplanar spacings |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.112 The R value for merging intensities satisfying the observed | 0.722 The value of Rmerge(I) for reflections classified as 'observed' |
Rmeas | - | - |
Rpim | - | - |
Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 45902 The number of reflections in the REFLN list (not the DIFFRN_REFLN | 2285 The total number of measured reflections which are symmetry- |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 26.70 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 | 99.9 The percentage of geometrically possible reflections represented | 100.0 The percentage of geometrically possible reflections represented |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.9 Overall redundancy for this data set. | 5.2 Redundancy for the current shell. |
CC(1/2) | - | - |
Refinement | |
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PDB entry ID _entry.id | 3H1N |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2009-04-13 |