| 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-D |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 21-ID-D |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2016-07-28 |
Detector _diffrn_detector.type | DECTRIS EIGER2 X 9M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.98393 |
| Software | |
Data reduction _software.classification | DENZO |
Data scaling _software.classification | HKL-2000 |
Phasing _software.classification | HKL2Map |
Refinement _software.classification | REFMAC (5.8.0238) |
| 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} | 72.512 75.079 83.269 90.00 107.13 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.98393 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 20.000 | 20.000 | 2.180 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.140 | 5.760 | 2.140 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.115 | 0.038 | 0.609 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.126 | 0.041 | 0.670 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.050 | 0.016 | 0.272 |
Total number of observations _reflns.pdbx_number_measured_all | 280095 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 46050 | 2403 | 2316 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 4.60 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 97.1 | 98.1 | 98.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.1 | 6.8 | 5.9 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.999 | 0.791 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6XI9 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-06-19 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 20.0 - 2.140 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1511 / 0.1980 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |