| 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 | RRCAT INDUS-2 BEAMLINE PX-BL21 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | RRCAT INDUS-2 |
Beamline _diffrn_source.pdbx_synchrotron_beamline | PX-BL21 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 2020-01-09 |
Detector _diffrn_detector.type | MAR scanner 345 mm plate |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97949 |
| Software | |
Data reduction _software.classification | DENZO (2.3.1) |
Data scaling _software.classification | SCALEPACK (2.2.0) |
Phasing _software.classification | MOLREP (11.4.03) |
Refinement _software.classification | REFMAC (5.8.0135) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 62 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 137.684 137.684 61.332 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97949 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 45.860 | 45.860 | 3.000 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.850 | 9.010 | 2.850 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.181 | 0.042 | 1.732 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.196 | 0.044 | 1.959 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.074 | 0.015 | 0.886 |
Total number of observations _reflns_shell.number_measured_all | - | 3317 | 7199 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 14342 | 452 | 1732 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 6.70 | 20.20 | 0.80 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 92.7 | 90.3 | 76.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.0 | 7.3 | 4.2 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.992 | 0.999 | 0.291 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6M00 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-02-19 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 45.8 - 3.200 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2425 / 0.2764 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 1WKM |