| 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 | DIAMOND BEAMLINE I04-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I04-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2020-02-24 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9126 |
| Software | |
Data reduction #1 _software.classification | DIALS |
Data reduction #2 _software.classification | xia2 |
Data scaling _software.classification | Aimless (0.7.4) |
Phasing _software.classification | MOLREP |
Model building _software.classification | Coot |
Refinement _software.classification | BUSTER |
| 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} | 112.812 52.949 44.631 90.00 103.16 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.91260 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 54.930 | 54.930 | 1.410 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.390 | 7.610 | 1.390 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.059 | 0.022 | 0.929 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.069 | 0.025 | 1.141 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.034 | 0.012 | 0.650 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 179937 | 1425 | 4394 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 50348 | 339 | 2074 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 9.70 | 32.50 | 0.80 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 97.5 | 99.8 | 80.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.6 | 4.2 | 2.1 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.997 | 0.999 | 0.481 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6Y84 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-03-03 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 54.9 - 1.390 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1779 / 0.2000 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 6LU7 |