| 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 22-ID |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 22-ID |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2021-03-04 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.000 |
| Software | |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | SCALEPACK |
Phasing _software.classification | PHENIX (1.18) |
Refinement _software.classification | PHENIX (1.18) |
| 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} | 27.006 66.546 39.623 90.00 105.61 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 1.780 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.750 | 4.750 | 1.750 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.148 | 0.064 | 0.332 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.172 | 0.073 | 0.401 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.086 | 0.035 | 0.220 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 12469 | 693 | 538 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 6.80 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 91.5 | 98.0 | 78.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.8 | 4.5 | 2.9 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.959 | 0.995 | 0.855 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7M2E |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-03-16 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 33.3 - 1.750 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1673 / 0.2147 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |
Starting model _refine.pdbx_starting_model | 3UV2 |