| 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 | PHOTON FACTORY BEAMLINE BL-17A |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Photon Factory |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL-17A |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2019-06-29 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.98 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XSCALE |
Phasing _software.classification | MOLREP |
Refinement _software.classification | REFMAC (5.8.0253) |
| 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} | 102.9 102.9 133.2 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.98000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 49.180 | 49.180 | 2.800 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.700 | 10.000 | 2.700 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.083 | 0.046 | 0.783 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.090 | 0.049 | 0.842 |
| Rpim | - | - | - |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_obs | 265780 | 4969 | 28348 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 20267 | 734 | 3868 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 14.18 | 34.17 | 2.28 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 99.2 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 7.1 | 6.8 | 7.3 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.997 | 0.861 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6KG1 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-07-09 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 49.2 - 2.700 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1803 / 0.2314 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 5WT2 |