| 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-E |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 21-ID-E |
Temperature [K] _diffrn.ambient_temp | 277 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2015-12-21 |
Detector _diffrn_detector.type | MARMOSAIC 300 mm CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97919 |
| Software | |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | HKL-2000 |
Phasing _software.classification | MOLREP |
Refinement _software.classification | PHENIX (1.12_2829) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 41 21 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 78.723 78.723 403.824 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97919 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 4.070 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 4.000 | 10.820 | 4.000 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.267 | - | 0.926 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.279 | - | 0.966 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.079 | 0.098 | 0.346 |
Total number of observations _reflns.pdbx_number_measured_all | 166159 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 7782 | 743 | 560 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 5.00 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 100.0 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 13.7 | 12.5 | 11.1 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.731 | 0.858 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6UBF |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-09-11 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 48.7 - 4.597 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.3144 / 0.3558 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB entry 4YIR |