| 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 | NSLS-II BEAMLINE 17-ID-2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | NSLS-II |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 17-ID-2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2019-02-01 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.987 |
| Software | |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | SCALEPACK |
Phasing _software.classification | BUCCANEER |
Refinement _software.classification | REFMAC (5.8.0238) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 90.681 90.557 93.357 65.58 65.49 86.22 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.98700 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 1.830 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.800 | 4.880 | 1.800 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.099 | 0.045 | 0.728 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.129 | 0.057 | 0.956 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.082 | 0.034 | 0.614 |
Total number of observations _reflns.pdbx_number_measured_all | 417412 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 209546 | 10844 | 10114 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 9.80 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 94.1 | 97.3 | 91.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 2.0 | 2.3 | 2.0 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.994 | 0.163 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6PWY |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-07-24 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 46.0 - 1.810 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1822 / 0.2089 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB entry 4BZB |