Experiment | |
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Method _exptl.method | X-RAY DIFFRACTION The method used in the experiment. |
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 | SPALLATION SOURCE The general class of the radiation source. |
Source details _diffrn_source.type | ORNL Spallation Neutron Source BEAMLINE MANDI The make, model or name of the source of radiation. |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ORNL Spallation Neutron Source Synchrotron site. |
Beamline _diffrn_source.pdbx_synchrotron_beamline | MANDI 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 | 2020-01-01 The date of data collection. |
Detector _diffrn_detector.type | MAATEL IMAGINE The make, model or name of the detector device used. |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 2.78-4.50 Comma separated list of wavelengths or wavelength range. |
Software | |
Data reduction _software.classification | CrysalisPro The classification of the program according to its |
Data scaling _software.classification | LAUENORM The classification of the program according to its |
Phasing _software.classification | PHASER The classification of the program according to its |
Refinement _software.classification | PHENIX (1.13_2998) The classification of the program according to its |
General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 Hermann-Mauguin space-group symbol. Note that the |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 35.915 Unit-cell length a corresponding to the structure reported in 56.340 Unit-cell length b corresponding to the structure reported in 90.001 Unit-cell length c corresponding to the structure reported in 90.00 Unit-cell angle alpha of the reported structure in degrees. 94.25 Unit-cell angle beta of the reported structure in degrees. 90.00 Unit-cell angle gamma of the reported structure in degrees. |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54180 The radiation wavelength in angstroms. 2.78000 The radiation wavelength in angstroms. 4.50000 ÅThe radiation wavelength in angstroms. |
Data quality metrics | Overall | InnerShell | OuterShell |
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Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 89.750 The largest value in angstroms for the interplanar spacings | 2.210 The highest 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 | 2.100 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 | 0.124 The R value for merging intensities satisfying the observed | 0.300 The value of Rmerge(I) for reflections classified as 'observed' | 0.378 The value of Rmerge(I) for reflections classified as 'observed' |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.120 The redundancy-independent merging R factor value Rrim, | 0.347 The redundancy-independent merging R factor value Rrim, | 0.400 The redundancy-independent merging R factor value Rrim, |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.020 The precision-indicating merging R factor value Rpim, | 0.168 The precision-indicating merging R factor value Rpim, | 0.090 The precision-indicating merging R factor value Rpim, |
Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 39602 The number of reflections in the REFLN list (not the DIFFRN_REFLN | 1628 The total number of measured reflections classified as 'observed' | 3961 The total number of measured reflections classified as 'observed' |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 51.66 The mean of the ratio of the intensities to their | - | 9.85 The ratio of the mean of the intensities of the reflections |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 The percentage of geometrically possible reflections represented | - | 99.9 The percentage of geometrically possible reflections represented |
Multiplicity _reflns.pdbx_redundancy | 19.9 Overall redundancy for this data set. | - | - |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.990 The Pearson's correlation coefficient expressed as a decimal value | 0.960 The Pearson's correlation coefficient expressed as a decimal value | 0.960 The Pearson's correlation coefficient expressed as a decimal value |
Refinement | |
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PDB entry ID _entry.id | 8DHD |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-06-27 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 35.8 - 2.106 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2447 / 0.2724 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 6DTS |