| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | SYNCHROTRON |
Source details _diffrn_source.type | APS BEAMLINE 21-ID-F |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 21-ID-F |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2018-08-17 |
Detector _diffrn_detector.type | RAYONIX MX-300 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9787 |
| Software | |
Data reduction _software.classification | DENZO |
Data scaling _software.classification | Aimless (0.7.2) |
Phasing _software.classification | MOLREP |
Refinement _software.classification | PHENIX (1.16_3549) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 60.376 106.338 82.806 90.00 96.45 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97870 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 51.300 | 51.300 | 1.340 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.320 | 7.200 | 1.320 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.065 | 0.042 | 0.655 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.076 | 0.050 | 0.790 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.039 | 0.026 | 0.436 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 918063 | 5647 | 38046 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 245312 | 1552 | 11964 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 9.60 | 24.10 | 1.80 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 99.2 | 99.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.7 | 3.6 | 3.2 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.995 | 0.646 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8DSC |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-07-22 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 36.9 - 1.321 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1595 / 0.1747 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 2E5D |