| 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 | 2018-10-14 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.007 |
| Software | |
Data collection _software.classification | MxCuBE |
Data reduction _software.classification | XDS (20190315) |
Data scaling #1 _software.classification | Aimless (0.7.4) |
Data scaling #2 _software.classification | STARANISO (1.0.4) |
Phasing #1 _software.classification | MoRDa (ccp4-online) |
Phasing #2 _software.classification | BALBES (1.1.5_DB_Nov_16_2011) |
Phasing #3 _software.classification | PARROT (1.0.4) |
Model building _software.classification | Coot (0.8.9.1 (revision-count 7414)) |
Refinement _software.classification | PHENIX |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 53.55 167.16 179.51 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00700 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 49.056 | 3.307 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.500 | 2.959 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.280 | 2.400 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.285 | 2.450 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.052 | 0.438 |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 28005 | 1072 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 12.10 | 1.80 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 92.2 | 59.6 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 29.4 | 30.9 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.702 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6RUU |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-05-29 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 48.6 - 2.950 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2283 / 0.2600 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 2QKW |