| 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 | PAL/PLS BEAMLINE 5C (4A) |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | PAL/PLS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 5C (4A) |
Temperature [K] _diffrn.ambient_temp | 293 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2017-06-22 |
Detector _diffrn_detector.type | MAR CCD 165 mm |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.00000 |
| Software | |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | SCALEPACK |
Phasing _software.classification | PHENIX |
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} | 138.774 138.774 448.843 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 3.150 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.100 | 8.400 | 3.100 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.110 | 0.056 | 0.423 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.119 | 0.060 | 0.495 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.043 | 0.020 | 0.250 |
Total number of observations _reflns.pdbx_number_measured_all | 280543 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 46132 | 2472 | 2171 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 10.40 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 96.4 | 90.9 | 93.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.1 | 7.9 | 3.3 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.996 | 0.078 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6KIE |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-07-18 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 46.8 - 3.150 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2291 / 0.2509 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 1wz2 |