| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | ROTATING ANODE |
Source details _diffrn_source.type | RIGAKU MICROMAX-007 HF |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 2018-11-29 |
Detector _diffrn_detector.type | RIGAKU RAXIS IV++ |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.5418 |
| Software | |
Data collection _software.classification | CrystalClear (2.0) |
Data reduction _software.classification | MOSFLM (7.2.2) |
Data scaling _software.classification | SCALA (3.3.22) |
Phasing #1 _software.classification | MOLREP (11.7.01) |
Phasing #2 _software.classification | DM (7.0.073) |
Refinement _software.classification | PHENIX (1.15.2_3472) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 65 2 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 70.91 70.91 203.29 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54180 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 61.410 | 19.595 | 1.690 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.600 | 5.060 | 1.600 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.070 | 0.022 | 0.667 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.078 | 0.025 | 0.756 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.034 | 0.012 | 0.348 |
Total number of observations _reflns_shell.number_measured_all | - | 6224 | 25936 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 40745 | 1418 | 5741 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 9.80 | 23.40 | 1.10 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.6 | 96.6 | 98.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.0 | 4.4 | 4.5 |
CC(1/2) _reflns.pdbx_CC_half | 0.998 | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6OUY |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-05-06 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 19.6 - 1.600 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1775 / 0.2057 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB entry 6OSO |