| 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 I24 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I24 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2018-09-10 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.96863 |
| Software | |
Data reduction _software.classification | xia2 |
Data scaling _software.classification | Aimless (0.7.2) |
Phasing _software.classification | PHASER |
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} | 56.654 81.859 68.221 90.00 97.13 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.96863 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 67.700 | 67.700 | 1.910 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.860 | 8.320 | 1.860 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.192 | 0.060 | 3.126 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.208 | 0.065 | 3.387 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.080 | 0.026 | 1.292 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 347126 | 3914 | 25676 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 51728 | 611 | 3798 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 5.80 | 15.50 | 0.90 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.6 | 99.9 | 98.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.7 | 6.4 | 6.8 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.973 | 0.996 | 0.453 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6UPQ |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-10-18 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 56.2 - 1.860 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1867 / 0.2178 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 6UPA |