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 | PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2) The make, model or name of the source of radiation. |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | PETRA III, EMBL c/o DESY Synchrotron site. |
Beamline _diffrn_source.pdbx_synchrotron_beamline | P14 (MX2) Synchrotron beamline. |
Temperature [K] _diffrn.ambient_temp | 100 The mean temperature in kelvins at which the intensities were |
Detector technology _diffrn_detector.detector | PIXEL The general class of the radiation detector. |
Collection date _diffrn_detector.pdbx_collection_date | 2023-06-20 The date of data collection. |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M The make, model or name of the detector device used. |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9763 Comma separated list of wavelengths or wavelength range. |
Software | |
Data reduction _software.classification | XDS (Jan 10, 2022 BUILT=20220820) The classification of the program according to its |
Data scaling _software.classification | Aimless (0.7.13) The classification of the program according to its |
Phasing _software.classification | MOLREP (11.9.02) The classification of the program according to its |
Refinement _software.classification | REFMAC (5.8.0419) The classification of the program according to its |
General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 61 Hermann-Mauguin space-group symbol. Note that the |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 183.544 Unit-cell length a corresponding to the structure reported in 183.544 Unit-cell length b corresponding to the structure reported in 123.668 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. 120.0 Unit-cell angle gamma of the reported structure in degrees. |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97630 ÅThe radiation wavelength in angstroms. |
Data quality metrics | Overall | InnerShell | OuterShell |
---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 158.950 The largest value in angstroms for the interplanar spacings | 158.950 The highest value in angstroms for the interplanar spacings | 3.000 The highest value in angstroms for the interplanar spacings |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.900 The smallest value in angstroms for the interplanar spacings | 11.600 The smallest value in angstroms for the interplanar spacings | 2.900 The smallest value in angstroms for the interplanar spacings |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.641 The R value for merging intensities satisfying the observed | 0.192 The value of Rmerge(I) for reflections classified as 'observed' | - |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.714 The redundancy-independent merging R factor value Rrim, | 0.213 The redundancy-independent merging R factor value Rrim, | 12.872 The redundancy-independent merging R factor value Rrim, |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.304 The precision-indicating merging R factor value Rpim, | 0.091 The precision-indicating merging R factor value Rpim, | 5.579 The precision-indicating merging R factor value Rpim, |
Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 49380 The number of reflections in the REFLN list (not the DIFFRN_REFLN | 783 The total number of measured reflections classified as 'observed' | 4590 The total number of measured reflections classified as 'observed' |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 3.10 The mean of the ratio of the intensities to their | - | - |
Completeness [%] _reflns.percent_possible_obs | 93.9 The percentage of geometrically possible reflections represented | - | - |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 9.2 Overall redundancy for this data set. | 8.7 Redundancy for the current shell. | 9.2 Redundancy for the current shell. |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.962 The Pearson's correlation coefficient expressed as a decimal value | 0.985 The Pearson's correlation coefficient expressed as a decimal value | 0.026 The Pearson's correlation coefficient expressed as a decimal value |
Refinement | |
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PDB entry ID _entry.id | 8QMD |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2023-09-22 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 97.6 - 2.900 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2210 / 0.2572 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | WARNING: no starting model (for MR) given |