| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | ROTATING ANODE |
Source details _diffrn_source.type | BRUKER TURBO X-RAY SOURCE |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CMOS |
Collection date _diffrn_detector.pdbx_collection_date | 2020-08-05 |
Detector _diffrn_detector.type | BRUKER PHOTON 100 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.54 |
| Software | |
Data reduction _software.classification | PROTEUM PLUS |
Data scaling _software.classification | Aimless (0.7.4) |
Phasing _software.classification | PHASER |
Refinement _software.classification | REFMAC (5.8.0258) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 147.229 90.525 86.412 90.00 122.01 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 24.430 | 24.430 | 1.710 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.680 | 9.190 | 1.680 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.135 | 0.041 | 1.125 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.147 | 0.044 | 1.285 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.056 | 0.014 | 0.608 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 702036 | 4921 | 21687 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 75151 | 581 | 5313 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 9.50 | 33.80 | 1.40 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.7 | 83.3 | 97.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.4 | 8.5 | 4.1 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.994 | 0.999 | 0.639 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7ETD |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-05-12 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 23.6 - 1.900 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1649 / 0.1872 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 7ET8 |